(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone

C14H12ClFO3S — CID 174392907

IUPAC(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCS(=O)(=O)C1(F)C=CC(C(=O)c2ccccc2)=CC1Cl
InChIInChI=1S/C14H12ClFO3S/c1-20(18,19)14(16)8-7-11(9-12(14)15)13(17)10-5-3-2-4-6-10/h2-9,12H,1H3
InChIKeyBXLJIZYTPHWTLA-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.68
Rot. Bonds3

About (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone

(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 174392907) has the molecular formula C14H12ClFO3S and a molecular weight of 314.77 g/mol. Its IUPAC name is (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID174392907
Molecular FormulaC14H12ClFO3S
Molecular Weight314.77 g/mol
Exact Mass314.02
IUPAC Name(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCS(=O)(=O)C1(F)C=CC(C(=O)c2ccccc2)=CC1Cl
InChIInChI=1S/C14H12ClFO3S/c1-20(18,19)14(16)8-7-11(9-12(14)15)13(17)10-5-3-2-4-6-10/h2-9,12H,1H3
InChIKeyBXLJIZYTPHWTLA-UHFFFAOYSA-N
XLogP2.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone 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

(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 170986593
(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
CID 175540001
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174479044
diphenylmethanone;ethane
CID 158014879
(4-chloro-2-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174352876
butane-2,3-diol;diphenylmethanone
CID 175235923
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
3-bicyclo[4.1.0]hepta-2,4-dienyl(phenyl)methanone
CID 143087157
diphenylmethanone
CID 3102
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 174392907) is (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone is CS(=O)(=O)C1(F)C=CC(C(=O)c2ccccc2)=CC1Cl.
What is the InChIKey of (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is BXLJIZYTPHWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO3S/c1-20(18,19)14(16)8-7-11(9-12(14)15)13(17)10-5-3-2-4-6-10/h2-9,12H,1H3.
What are the key properties of (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone?
(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 314.77 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 174392907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).