2-(benzenesulfonyl)cyclohexane-1-carboxylic acid

C13H16O4S — CID 4737621

IUPAC2-(benzenesulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
InChIKeyAVPFCIYMGAYUAP-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.10
Rot. Bonds3

About 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid

2-(benzenesulfonyl)cyclohexane-1-carboxylic acid (PubChem CID 4737621) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)cyclohexane-1-carboxylic acid
PubChem CID4737621
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(benzenesulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
InChIKeyAVPFCIYMGAYUAP-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid (CID 4737621) is 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
The InChIKey is AVPFCIYMGAYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15).
What are the key properties of 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
2-(benzenesulfonyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4737621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).