EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQ22RHN2MA
EPA CompTox	DTXSID60198078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQ22RHN2MA

EPA CompTox

DTXSID60198078


InChI Key	SESLQGPHIQXYGF-UHFFFAOYSA-N
Smiles	COc1c(N)cc(cc1)S(=O)(=O)F
InChI	InChI=1S/C7H8FNO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,9H2,1H3

InChI Key

SESLQGPHIQXYGF-UHFFFAOYSA-N

Smiles

COc1c(N)cc(cc1)S(=O)(=O)F

InChI

InChI=1S/C7H8FNO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,9H2,1H3

Property Name	Value
Molecular Formula	C7H8F1N1O3S1
Molecular Weight	205.02
AlogP	0.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	69.39
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H8F1N1O3S1

Molecular Weight

205.02

AlogP

0.94

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

69.39

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	498-74-8
NORMAN SUSDAT
FDA SRS	XQ22RHN2MA
PubChem	96952
ChemSpider	87542.0

Resources

Reference

CAS NUMBER

498-74-8

NORMAN SUSDAT

FDA SRS

XQ22RHN2MA

PubChem

96952

ChemSpider

87542.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-AMINO-4-METHOXYPHENYLSULPHONYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References