4-aminocyclohexane-1-sulfonic acid

C6H13NO3S — CID 12850599

IUPAC4-aminocyclohexane-1-sulfonic acid
SMILESNC1CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C6H13NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10)
InChIKeyRFUPCOHASVQTME-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.14
Rot. Bonds1

About 4-aminocyclohexane-1-sulfonic acid

4-aminocyclohexane-1-sulfonic acid (PubChem CID 12850599) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-aminocyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name4-aminocyclohexane-1-sulfonic acid
PubChem CID12850599
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name4-aminocyclohexane-1-sulfonic acid
SMILESNC1CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C6H13NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10)
InChIKeyRFUPCOHASVQTME-UHFFFAOYSA-N
XLogP0.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Aminopentanesulfonic acid
CID 169850
2-Aminocyclohexanesulfonic acid
CID 152154
Trans-2-aminocyclohexanesulfonic acid
CID 15881493
cis-2-Aminocyclohexanesulfonic acid
CID 54105826
4-Aminocyclohexane-1-sulfonamide hydrochloride
CID 132354263
2-Aminohexanesulfonic acid
CID 11041341
6-Amino-1-hexanesulfonic acid
CID 11480823
(S,s)-2-aminocyclohexylsulfonic acid
CID 12970178
2-Azaniumylcyclohexane-1-sulfonate
CID 134992994
4-Methanesulfonylcyclohexan-1-amine
CID 24689381
4-Aminocyclohexane-1-sulfonamide
CID 89389897
5-Amino-2-fluorocyclohexane-1-sulfonic acid
CID 91006839

Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexane-1-sulfonic acid?
The IUPAC name of 4-aminocyclohexane-1-sulfonic acid (CID 12850599) is 4-aminocyclohexane-1-sulfonic acid.
What is the SMILES notation for 4-aminocyclohexane-1-sulfonic acid?
The canonical SMILES for 4-aminocyclohexane-1-sulfonic acid is NC1CCC(S(=O)(=O)O)CC1.
What is the InChIKey of 4-aminocyclohexane-1-sulfonic acid?
The InChIKey is RFUPCOHASVQTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10).
What are the key properties of 4-aminocyclohexane-1-sulfonic acid?
4-aminocyclohexane-1-sulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexane-1-sulfonic acid is sourced from PubChem (CID 12850599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).