BENZENESULFONIC ACID, OXYBIS[DODECYL-, SODIUM SALT (1:2)


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID1057587

Structure


InChI Key	OIRUSFZUWGSDMR-UHFFFAOYSA-L
Smiles	[Na+].CCCCCCCCCCCCc1c(Oc2c(CCCCCCCCCCCC)c(ccc2)S(=O)(=O)[O-])cccc1S(=O)(=O)O
InChI	InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C36H58O7S2
Molecular Weight	666.36
AlogP	10.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	117.97
Heavy Atoms	45.0

Cross References

Resources	Reference
CAS NUMBER	25167-32-2
NORMAN SUSDAT
PubChem	92132570
ChemSpider	32696553.0

CONTENTS


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).