4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile

C13H12F3NO3S — CID 86789212

IUPAC4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CC2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)12-6-11(4-3-9(12)7-17)21(18,19)8-10-2-1-5-20-10/h3-4,6,10H,1-2,5,8H2
InChIKeyAPOFQKUJAMFMTO-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.53
Rot. Bonds3

About 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile

4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 86789212) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile
PubChem CID86789212
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CC2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)12-6-11(4-3-9(12)7-17)21(18,19)8-10-2-1-5-20-10/h3-4,6,10H,1-2,5,8H2
InChIKeyAPOFQKUJAMFMTO-UHFFFAOYSA-N
XLogP2.53
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile 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 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile (CID 86789212) is 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(S(=O)(=O)CC2CCCO2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is APOFQKUJAMFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)12-6-11(4-3-9(12)7-17)21(18,19)8-10-2-1-5-20-10/h3-4,6,10H,1-2,5,8H2.
What are the key properties of 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile?
4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 319.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfonyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86789212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).