1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone

C14H13F3O3S — CID 134852679

IUPAC1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1CC=CCC1S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O3S/c15-14(16,17)13(18)11-8-4-5-9-12(11)21(19,20)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2
InChIKeyBTAPLOVVDZJAHI-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.93
Rot. Bonds3

About 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone

1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone (PubChem CID 134852679) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
PubChem CID134852679
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Name1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1CC=CCC1S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O3S/c15-14(16,17)13(18)11-8-4-5-9-12(11)21(19,20)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2
InChIKeyBTAPLOVVDZJAHI-UHFFFAOYSA-N
XLogP2.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone 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

1,1,1-Trifluoro-3-(2-phenylethylsulfonyl)propan-2-one
CID 76313036
2-(Phenylsulfonyl)cyclohexanone
CID 357759
2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
5-Benzenesulfonylpentan-2-one
CID 345621
3-(Benzenesulfonyl)-1,1,1-trifluoropropan-2-one
CID 10848389
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
3-(Benzenesulfinyl)-1,1,1-trifluoropropan-2-one
CID 13449075
3,3,3-Trifluoro-1-(p-tolylsulfonyl)-2-propanone
CID 72196320
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
1-(Benzenesulfonyl)hex-5-en-2-one
CID 12808972
3-(Phenylsulfonyl)-cyclohexan-1-one
CID 12842290

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone (CID 134852679) is 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone is O=C(C1CC=CCC1S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is BTAPLOVVDZJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3S/c15-14(16,17)13(18)11-8-4-5-9-12(11)21(19,20)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2.
What are the key properties of 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 318.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 134852679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).