2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

C12H12FNO3S — CID 102570100

IUPAC2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)C1C(c2ccc(F)cc2)C1(C#N)CO
InChIInChI=1S/C12H12FNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,7H2,1H3
InChIKeyDFUKXFOYOMYCFU-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.84
Rot. Bonds3

About 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 102570100) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID102570100
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)C1C(c2ccc(F)cc2)C1(C#N)CO
InChIInChI=1S/C12H12FNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,7H2,1H3
InChIKeyDFUKXFOYOMYCFU-UHFFFAOYSA-N
XLogP0.84
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412940
2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570047
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208
(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124858850

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (CID 102570100) is 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is CS(=O)(=O)C1C(c2ccc(F)cc2)C1(C#N)CO.
What is the InChIKey of 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is DFUKXFOYOMYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).