1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene

C19H17F3O2S — CID 24785670

IUPAC1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C2(F)CC=CC(c3ccccc3)C2(F)F)cc1
InChIInChI=1S/C19H17F3O2S/c1-14-9-11-16(12-10-14)25(23,24)18(20)13-5-8-17(19(18,21)22)15-6-3-2-4-7-15/h2-12,17H,13H2,1H3
InChIKeySPLLAMRRWXFTSG-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.81
Rot. Bonds3

About 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene

1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene (PubChem CID 24785670) has the molecular formula C19H17F3O2S and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene
PubChem CID24785670
Molecular FormulaC19H17F3O2S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C2(F)CC=CC(c3ccccc3)C2(F)F)cc1
InChIInChI=1S/C19H17F3O2S/c1-14-9-11-16(12-10-14)25(23,24)18(20)13-5-8-17(19(18,21)22)15-6-3-2-4-7-15/h2-12,17H,13H2,1H3
InChIKeySPLLAMRRWXFTSG-UHFFFAOYSA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene 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

6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
CID 171935489
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(7S,8aS)-8a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-1,3,7,8-tetrahydroisoquinoline
CID 177452205
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene (CID 24785670) is 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene is Cc1ccc(S(=O)(=O)C2(F)CC=CC(c3ccccc3)C2(F)F)cc1.
What is the InChIKey of 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene?
The InChIKey is SPLLAMRRWXFTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O2S/c1-14-9-11-16(12-10-14)25(23,24)18(20)13-5-8-17(19(18,21)22)15-6-3-2-4-7-15/h2-12,17H,13H2,1H3.
What are the key properties of 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene?
1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene has a molecular weight of 366.40 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,6,6-trifluoro-5-phenylcyclohex-3-en-1-yl)sulfonylbenzene is sourced from PubChem (CID 24785670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).