EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30180102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30180102


InChI Key	PPKJGFABEANLHW-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)S(Cl)(=O)=O
InChI	InChI=1S/C13H4ClF15O2S/c14-32(30,31)6-3-1-5(2-4-6)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h1-4H

InChI Key

PPKJGFABEANLHW-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)S(Cl)(=O)=O

InChI

InChI=1S/C13H4ClF15O2S/c14-32(30,31)6-3-1-5(2-4-6)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h1-4H

Property Name	Value
Molecular Formula	C13H4Cl1F15O2S1
Molecular Weight	543.94
AlogP	6.44
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	34.14
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C13H4Cl1F15O2S1

Molecular Weight

543.94

AlogP

6.44

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

34.14

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	25444-35-3
NORMAN SUSDAT
PubChem	117485
ChemSpider	104991.0

Resources

Reference

CAS NUMBER

25444-35-3

NORMAN SUSDAT

PubChem

117485

ChemSpider

104991.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

P-(PENTADECAFLUOROHEPTYL)BENZENESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References