1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone

C16H17F3O3S — CID 102572086

IUPAC1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=C(C)C[C@@H](C(=O)C(F)(F)F)[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H17F3O3S/c1-10-8-13(15(20)16(17,18)19)14(9-11(10)2)23(21,22)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeySMBDESHNPMHGEW-ZIAGYGMSSA-N
MW346.37 g/mol
LogP3.71
Rot. Bonds3

About 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone

1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone (PubChem CID 102572086) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
PubChem CID102572086
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=C(C)C[C@@H](C(=O)C(F)(F)F)[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H17F3O3S/c1-10-8-13(15(20)16(17,18)19)14(9-11(10)2)23(21,22)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeySMBDESHNPMHGEW-ZIAGYGMSSA-N
XLogP3.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone (CID 102572086) is 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone is CC1=C(C)C[C@@H](C(=O)C(F)(F)F)[C@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is SMBDESHNPMHGEW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-10-8-13(15(20)16(17,18)19)14(9-11(10)2)23(21,22)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone?
1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 346.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102572086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).