2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile

C10H8F3NO2S — CID 103372411

IUPAC2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)8(6-14)7-17(15,16)9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyWNOFRRKLMYYIDE-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.16
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile

2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 103372411) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile
PubChem CID103372411
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC Name2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)8(6-14)7-17(15,16)9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyWNOFRRKLMYYIDE-UHFFFAOYSA-N
XLogP2.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
CID 103372439
[2-(benzenesulfonyl)-1-fluoroethyl]benzene
CID 72723300
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372468
1-(benzenesulfonyl)propan-2-amine
CID 62917209
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanenitrile
CID 103368070
2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367670
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
3,3,3-trifluoro-2-[(2-fluorophenyl)sulfinylmethyl]propanenitrile
CID 103372465

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile (CID 103372411) is 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile is N#CC(CS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is WNOFRRKLMYYIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c11-10(12,13)8(6-14)7-17(15,16)9-4-2-1-3-5-9/h1-5,8H,7H2.
What are the key properties of 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile?
2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 263.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103372411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).