3-sulfinocyclohexane-1,2-dicarboxylic acid

C8H12O6S — CID 156674911

IUPAC3-sulfinocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCC(S(=O)O)C1C(=O)O
InChIInChI=1S/C8H12O6S/c9-7(10)4-2-1-3-5(15(13)14)6(4)8(11)12/h4-6H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyRPCFLWDQQXLMHE-UHFFFAOYSA-N
MW236.24 g/mol
LogP0.16
Rot. Bonds3

About 3-sulfinocyclohexane-1,2-dicarboxylic acid

3-sulfinocyclohexane-1,2-dicarboxylic acid (PubChem CID 156674911) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-sulfinocyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-sulfinocyclohexane-1,2-dicarboxylic acid
PubChem CID156674911
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name3-sulfinocyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCC(S(=O)O)C1C(=O)O
InChIInChI=1S/C8H12O6S/c9-7(10)4-2-1-3-5(15(13)14)6(4)8(11)12/h4-6H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyRPCFLWDQQXLMHE-UHFFFAOYSA-N
XLogP0.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-sulfinocyclohexane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-sulfinocyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 3-sulfinocyclohexane-1,2-dicarboxylic acid (CID 156674911) is 3-sulfinocyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-sulfinocyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 3-sulfinocyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCC(S(=O)O)C1C(=O)O.
What is the InChIKey of 3-sulfinocyclohexane-1,2-dicarboxylic acid?
The InChIKey is RPCFLWDQQXLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S/c9-7(10)4-2-1-3-5(15(13)14)6(4)8(11)12/h4-6H,1-3H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 3-sulfinocyclohexane-1,2-dicarboxylic acid?
3-sulfinocyclohexane-1,2-dicarboxylic acid has a molecular weight of 236.24 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfinocyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 156674911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).