2-azaniumylcyclohexane-1-sulfonate

C6H13NO3S — CID 134992994

IUPAC2-azaniumylcyclohexane-1-sulfonate
SMILES[NH3+]C1CCCCC1S(=O)(=O)[O-]
InChIInChI=1S/C6H13NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10)
InChIKeyNDRPLJAHCNWEKE-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.92
Rot. Bonds1

About 2-azaniumylcyclohexane-1-sulfonate

2-azaniumylcyclohexane-1-sulfonate (PubChem CID 134992994) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-azaniumylcyclohexane-1-sulfonate.

Molecular Properties

Compound Name2-azaniumylcyclohexane-1-sulfonate
PubChem CID134992994
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-azaniumylcyclohexane-1-sulfonate
SMILES[NH3+]C1CCCCC1S(=O)(=O)[O-]
InChIInChI=1S/C6H13NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10)
InChIKeyNDRPLJAHCNWEKE-UHFFFAOYSA-N
XLogP-0.92
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-azaniumylcyclohexane-1-sulfonate?
The IUPAC name of 2-azaniumylcyclohexane-1-sulfonate (CID 134992994) is 2-azaniumylcyclohexane-1-sulfonate.
What is the SMILES notation for 2-azaniumylcyclohexane-1-sulfonate?
The canonical SMILES for 2-azaniumylcyclohexane-1-sulfonate is [NH3+]C1CCCCC1S(=O)(=O)[O-].
What is the InChIKey of 2-azaniumylcyclohexane-1-sulfonate?
The InChIKey is NDRPLJAHCNWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10).
What are the key properties of 2-azaniumylcyclohexane-1-sulfonate?
2-azaniumylcyclohexane-1-sulfonate has a molecular weight of 179.24 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylcyclohexane-1-sulfonate is sourced from PubChem (CID 134992994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).