4-(benzenesulfonylmethyl)cyclohexan-1-one

C13H16O3S — CID 22633632

IUPAC4-(benzenesulfonylmethyl)cyclohexan-1-one
SMILESO=C1CCC(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H16O3S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-5,11H,6-10H2
InChIKeyWRMBZMKUUZPYBK-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.22
Rot. Bonds3

About 4-(benzenesulfonylmethyl)cyclohexan-1-one

4-(benzenesulfonylmethyl)cyclohexan-1-one (PubChem CID 22633632) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)cyclohexan-1-one
PubChem CID22633632
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name4-(benzenesulfonylmethyl)cyclohexan-1-one
SMILESO=C1CCC(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H16O3S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-5,11H,6-10H2
InChIKeyWRMBZMKUUZPYBK-UHFFFAOYSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)cyclohexan-1-one?
The IUPAC name of 4-(benzenesulfonylmethyl)cyclohexan-1-one (CID 22633632) is 4-(benzenesulfonylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)cyclohexan-1-one is O=C1CCC(CS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonylmethyl)cyclohexan-1-one?
The InChIKey is WRMBZMKUUZPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-5,11H,6-10H2.
What are the key properties of 4-(benzenesulfonylmethyl)cyclohexan-1-one?
4-(benzenesulfonylmethyl)cyclohexan-1-one has a molecular weight of 252.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)cyclohexan-1-one is sourced from PubChem (CID 22633632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).