[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide

C9H7F3N2O2S2 — CID 153367368

IUPAC[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide
SMILESN#Cc1ccc(SC(F)(F)F)cc1CS(N)(=O)=O
InChIInChI=1S/C9H7F3N2O2S2/c10-9(11,12)17-8-2-1-6(4-13)7(3-8)5-18(14,15)16/h1-3H,5H2,(H2,14,15,16)
InChIKeySISHLJYJVYXTGR-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.96
Rot. Bonds3

About [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide

[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide (PubChem CID 153367368) has the molecular formula C9H7F3N2O2S2 and a molecular weight of 296.30 g/mol. Its IUPAC name is [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide
PubChem CID153367368
Molecular FormulaC9H7F3N2O2S2
Molecular Weight296.30 g/mol
Exact Mass295.99
IUPAC Name[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide
SMILESN#Cc1ccc(SC(F)(F)F)cc1CS(N)(=O)=O
InChIInChI=1S/C9H7F3N2O2S2/c10-9(11,12)17-8-2-1-6(4-13)7(3-8)5-18(14,15)16/h1-3H,5H2,(H2,14,15,16)
InChIKeySISHLJYJVYXTGR-UHFFFAOYSA-N
XLogP1.96
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide?
The IUPAC name of [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide (CID 153367368) is [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide.
What is the SMILES notation for [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide?
The canonical SMILES for [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide is N#Cc1ccc(SC(F)(F)F)cc1CS(N)(=O)=O.
What is the InChIKey of [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide?
The InChIKey is SISHLJYJVYXTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S2/c10-9(11,12)17-8-2-1-6(4-13)7(3-8)5-18(14,15)16/h1-3H,5H2,(H2,14,15,16).
What are the key properties of [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide?
[2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide has a molecular weight of 296.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-5-(trifluoromethylsulfanyl)phenyl]methanesulfonamide is sourced from PubChem (CID 153367368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).