EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20881353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20881353


InChI Key	KRQOMVHYHHRBPT-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChI	InChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H

InChI Key

KRQOMVHYHHRBPT-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H

Property Name	Value
Molecular Formula	C5H1F12N1O4S2
Molecular Weight	430.92
AlogP	2.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	80.31
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C5H1F12N1O4S2

Molecular Weight

430.92

AlogP

2.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

80.31

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	39847-37-5
NORMAN SUSDAT
PubChem	11048287
ChemSpider	9223454.0

Resources

Reference

CAS NUMBER

39847-37-5

NORMAN SUSDAT

PubChem

11048287

ChemSpider

9223454.0

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...

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

Last update: Monday, 3 November 2025

1,1,2,2,3,3,4,4,4-NONAFLUORO-N-[(TRIFLUOROMETHYL)SULFONYL]-1-BUTANESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References