1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid

C14H18O4S — CID 86036072

IUPAC1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-11-7-5-6-10-14(11,13(15)16)19(17,18)12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,15,16)
InChIKeyIQTIGSDROYCJQL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.49
Rot. Bonds3

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

1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 86036072) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid
PubChem CID86036072
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-11-7-5-6-10-14(11,13(15)16)19(17,18)12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,15,16)
InChIKeyIQTIGSDROYCJQL-UHFFFAOYSA-N
XLogP2.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid (CID 86036072) is 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is IQTIGSDROYCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11-7-5-6-10-14(11,13(15)16)19(17,18)12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,15,16).
What are the key properties of 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid?
1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 86036072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).