2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one

C15H17ClO3S — CID 1486432

IUPAC2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(Cl)C1
InChIInChI=1S/C15H17ClO3S/c1-15(2)8-13(16)12(14(17)9-15)10-20(18,19)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyRNGIHIDDRKFLNL-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.34
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one

2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 1486432) has the molecular formula C15H17ClO3S and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one
PubChem CID1486432
Molecular FormulaC15H17ClO3S
Molecular Weight312.82 g/mol
Exact Mass312.06
IUPAC Name2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(Cl)C1
InChIInChI=1S/C15H17ClO3S/c1-15(2)8-13(16)12(14(17)9-15)10-20(18,19)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyRNGIHIDDRKFLNL-UHFFFAOYSA-N
XLogP3.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one (CID 1486432) is 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(Cl)C1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RNGIHIDDRKFLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3S/c1-15(2)8-13(16)12(14(17)9-15)10-20(18,19)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one?
2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 312.82 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-chloro-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 1486432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).