2-oxocyclohexane-1-sulfonate

C6H9O4S- — CID 74932974

IUPAC2-oxocyclohexane-1-sulfonate
SMILESO=C1CCCCC1S(=O)(=O)[O-]
InChIInChI=1S/C6H10O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h6H,1-4H2,(H,8,9,10)/p-1
InChIKeyHMBYMBNVEUDVFF-UHFFFAOYSA-M
MW177.20 g/mol
LogP0.04
Rot. Bonds1

About 2-oxocyclohexane-1-sulfonate

2-oxocyclohexane-1-sulfonate (PubChem CID 74932974) has the molecular formula C6H9O4S- and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-oxocyclohexane-1-sulfonate.

Molecular Properties

Compound Name2-oxocyclohexane-1-sulfonate
PubChem CID74932974
Molecular FormulaC6H9O4S-
Molecular Weight177.20 g/mol
Exact Mass177.02
IUPAC Name2-oxocyclohexane-1-sulfonate
SMILESO=C1CCCCC1S(=O)(=O)[O-]
InChIInChI=1S/C6H10O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h6H,1-4H2,(H,8,9,10)/p-1
InChIKeyHMBYMBNVEUDVFF-UHFFFAOYSA-M
XLogP0.04
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxocyclohexane-1-sulfonate?
The IUPAC name of 2-oxocyclohexane-1-sulfonate (CID 74932974) is 2-oxocyclohexane-1-sulfonate.
What is the SMILES notation for 2-oxocyclohexane-1-sulfonate?
The canonical SMILES for 2-oxocyclohexane-1-sulfonate is O=C1CCCCC1S(=O)(=O)[O-].
What is the InChIKey of 2-oxocyclohexane-1-sulfonate?
The InChIKey is HMBYMBNVEUDVFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h6H,1-4H2,(H,8,9,10)/p-1.
What are the key properties of 2-oxocyclohexane-1-sulfonate?
2-oxocyclohexane-1-sulfonate has a molecular weight of 177.20 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxocyclohexane-1-sulfonate is sourced from PubChem (CID 74932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).