EcoDrugPlus


Synonyms	Phenylmethylsulfonyl Fluoride
Molecule Category	Free-form
UNII	57KD15003I
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Phenylmethylsulfonyl Fluoride

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	YBYRMVIVWMBXKQ-UHFFFAOYSA-N
Smiles	FS(=O)(=O)Cc1ccccc1
InChI	InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

YBYRMVIVWMBXKQ-UHFFFAOYSA-N

Smiles

FS(=O)(=O)Cc1ccccc1

InChI

InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

Property Name	Value
Molecular Formula	C7H7FO2S
Molecular Weight	174.19
AlogP	1.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	42.52
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7FO2S

Molecular Weight

174.19

AlogP

1.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

42.52

Heavy Atoms

11.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily	-	-	-	-	87.4

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily

87.4

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	110000	-	-	87.4

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

110000

87.4

Resources	Reference
ChEMBL	CHEMBL190503
FDA SRS	57KD15003I
PubChem	4784
SureChEMBL	SCHEMBL24938
ZINC	ZINC08220691

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

PHENYLMETHYLSULFONYLFLUORIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References