2-sulfonylcyclohexane-1-carboxylic acid

C7H10O4S — CID 141192020

IUPAC2-sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1=S(=O)=O
InChIInChI=1S/C7H10O4S/c8-7(9)5-3-1-2-4-6(5)12(10)11/h5H,1-4H2,(H,8,9)
InChIKeyBVSOUZYJFPTKPO-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.31
Rot. Bonds1

About 2-sulfonylcyclohexane-1-carboxylic acid

2-sulfonylcyclohexane-1-carboxylic acid (PubChem CID 141192020) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-sulfonylcyclohexane-1-carboxylic acid
PubChem CID141192020
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name2-sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1=S(=O)=O
InChIInChI=1S/C7H10O4S/c8-7(9)5-3-1-2-4-6(5)12(10)11/h5H,1-4H2,(H,8,9)
InChIKeyBVSOUZYJFPTKPO-UHFFFAOYSA-N
XLogP0.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-sulfonylcyclohexane-1-carboxylic acid (CID 141192020) is 2-sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-sulfonylcyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1=S(=O)=O.
What is the InChIKey of 2-sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is BVSOUZYJFPTKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-7(9)5-3-1-2-4-6(5)12(10)11/h5H,1-4H2,(H,8,9).
What are the key properties of 2-sulfonylcyclohexane-1-carboxylic acid?
2-sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141192020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).