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'}

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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).