2-(3-chlorophenyl)sulfonylcyclohexan-1-one

C12H13ClO3S — CID 64636185

IUPAC2-(3-chlorophenyl)sulfonylcyclohexan-1-one
SMILESO=C1CCCCC1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3S/c13-9-4-3-5-10(8-9)17(15,16)12-7-2-1-6-11(12)14/h3-5,8,12H,1-2,6-7H2
InChIKeyDIKOAPAOIKLQMU-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.63
Rot. Bonds2

About 2-(3-chlorophenyl)sulfonylcyclohexan-1-one

2-(3-chlorophenyl)sulfonylcyclohexan-1-one (PubChem CID 64636185) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfonylcyclohexan-1-one
PubChem CID64636185
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name2-(3-chlorophenyl)sulfonylcyclohexan-1-one
SMILESO=C1CCCCC1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3S/c13-9-4-3-5-10(8-9)17(15,16)12-7-2-1-6-11(12)14/h3-5,8,12H,1-2,6-7H2
InChIKeyDIKOAPAOIKLQMU-UHFFFAOYSA-N
XLogP2.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfonylcyclohexan-1-one?
The IUPAC name of 2-(3-chlorophenyl)sulfonylcyclohexan-1-one (CID 64636185) is 2-(3-chlorophenyl)sulfonylcyclohexan-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)sulfonylcyclohexan-1-one?
The canonical SMILES for 2-(3-chlorophenyl)sulfonylcyclohexan-1-one is O=C1CCCCC1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfonylcyclohexan-1-one?
The InChIKey is DIKOAPAOIKLQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c13-9-4-3-5-10(8-9)17(15,16)12-7-2-1-6-11(12)14/h3-5,8,12H,1-2,6-7H2.
What are the key properties of 2-(3-chlorophenyl)sulfonylcyclohexan-1-one?
2-(3-chlorophenyl)sulfonylcyclohexan-1-one has a molecular weight of 272.75 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfonylcyclohexan-1-one is sourced from PubChem (CID 64636185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).