2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one

C17H22O3S — CID 174800022

IUPAC2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one
SMILESCc1ccc(S(=O)(=O)C(C)C(=C=O)C2CCCCC2)cc1
InChIInChI=1S/C17H22O3S/c1-13-8-10-16(11-9-13)21(19,20)14(2)17(12-18)15-6-4-3-5-7-15/h8-11,14-15H,3-7H2,1-2H3
InChIKeyKYAGWDFARXDWEF-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.50
Rot. Bonds4

About 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one

2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one (PubChem CID 174800022) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one
PubChem CID174800022
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one
SMILESCc1ccc(S(=O)(=O)C(C)C(=C=O)C2CCCCC2)cc1
InChIInChI=1S/C17H22O3S/c1-13-8-10-16(11-9-13)21(19,20)14(2)17(12-18)15-6-4-3-5-7-15/h8-11,14-15H,3-7H2,1-2H3
InChIKeyKYAGWDFARXDWEF-UHFFFAOYSA-N
XLogP3.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one?
The IUPAC name of 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one (CID 174800022) is 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one.
What is the SMILES notation for 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one?
The canonical SMILES for 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one is Cc1ccc(S(=O)(=O)C(C)C(=C=O)C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one?
The InChIKey is KYAGWDFARXDWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-13-8-10-16(11-9-13)21(19,20)14(2)17(12-18)15-6-4-3-5-7-15/h8-11,14-15H,3-7H2,1-2H3.
What are the key properties of 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one?
2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one has a molecular weight of 306.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methylphenyl)sulfonylbut-1-en-1-one is sourced from PubChem (CID 174800022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).