EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


InChI Key	RWBFRSNBARGKRA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OC(C)CS(O)(=O)=O
InChI	InChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19/h14H,3-13H2,1-2H3,(H,17,18,19)

InChI Key

RWBFRSNBARGKRA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OC(C)CS(O)(=O)=O

InChI

InChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-10-11-12-15(16)20-14(2)13-21(17,18)19/h14H,3-13H2,1-2H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C15H30O5S1
Molecular Weight	322.18
AlogP	3.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	80.67
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H30O5S1

Molecular Weight

322.18

AlogP

3.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

80.67

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	61702-70-3
NORMAN SUSDAT
PubChem	71488935
ChemSpider	32697707.0

Resources

Reference

CAS NUMBER

61702-70-3

NORMAN SUSDAT

PubChem

71488935

ChemSpider

32697707.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

2-DODECANOYLOXYPROPANE-1-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References