2-(benzenesulfonyl)-2-fluoroacetonitrile

C8H6FNO2S — CID 54279092

IUPAC2-(benzenesulfonyl)-2-fluoroacetonitrile
SMILESN#CC(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H6FNO2S/c9-8(6-10)13(11,12)7-4-2-1-3-5-7/h1-5,8H
InChIKeyRPNDEMVNVWEZSS-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.28
Rot. Bonds2

About 2-(benzenesulfonyl)-2-fluoroacetonitrile

2-(benzenesulfonyl)-2-fluoroacetonitrile (PubChem CID 54279092) has the molecular formula C8H6FNO2S and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-fluoroacetonitrile
PubChem CID54279092
Molecular FormulaC8H6FNO2S
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name2-(benzenesulfonyl)-2-fluoroacetonitrile
SMILESN#CC(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H6FNO2S/c9-8(6-10)13(11,12)7-4-2-1-3-5-7/h1-5,8H
InChIKeyRPNDEMVNVWEZSS-UHFFFAOYSA-N
XLogP1.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(benzenesulfonyl)-2-fluoroacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-fluoroacetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-fluoroacetonitrile (CID 54279092) is 2-(benzenesulfonyl)-2-fluoroacetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-fluoroacetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-fluoroacetonitrile is N#CC(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-fluoroacetonitrile?
The InChIKey is RPNDEMVNVWEZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S/c9-8(6-10)13(11,12)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of 2-(benzenesulfonyl)-2-fluoroacetonitrile?
2-(benzenesulfonyl)-2-fluoroacetonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-fluoroacetonitrile is sourced from PubChem (CID 54279092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).