3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one

C16H20O3S — CID 134935066

IUPAC3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)/C=C/CC2CCCC(=O)C2)cc1
InChIInChI=1S/C16H20O3S/c1-13-7-9-16(10-8-13)20(18,19)11-3-5-14-4-2-6-15(17)12-14/h3,7-11,14H,2,4-6,12H2,1H3/b11-3+
InChIKeyCJFFAGGQSQLDHB-QDEBKDIKSA-N
MW292.40 g/mol
LogP3.43
Rot. Bonds4

About 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one

3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one (PubChem CID 134935066) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one
PubChem CID134935066
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)/C=C/CC2CCCC(=O)C2)cc1
InChIInChI=1S/C16H20O3S/c1-13-7-9-16(10-8-13)20(18,19)11-3-5-14-4-2-6-15(17)12-14/h3,7-11,14H,2,4-6,12H2,1H3/b11-3+
InChIKeyCJFFAGGQSQLDHB-QDEBKDIKSA-N
XLogP3.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one?
The IUPAC name of 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one (CID 134935066) is 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one?
The canonical SMILES for 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one is Cc1ccc(S(=O)(=O)/C=C/CC2CCCC(=O)C2)cc1.
What is the InChIKey of 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one?
The InChIKey is CJFFAGGQSQLDHB-QDEBKDIKSA-N. The full InChI is InChI=1S/C16H20O3S/c1-13-7-9-16(10-8-13)20(18,19)11-3-5-14-4-2-6-15(17)12-14/h3,7-11,14H,2,4-6,12H2,1H3/b11-3+.
What are the key properties of 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one?
3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one has a molecular weight of 292.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 134935066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).