3-amino-1-cyclohexylpropane-1-sulfonic acid

C9H19NO3S — CID 54166191

IUPAC3-amino-1-cyclohexylpropane-1-sulfonic acid
SMILESNCCC(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c10-7-6-9(14(11,12)13)8-4-2-1-3-5-8/h8-9H,1-7,10H2,(H,11,12,13)
InChIKeyORUKAMXGCAIPEY-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.17
Rot. Bonds4

About 3-amino-1-cyclohexylpropane-1-sulfonic acid

3-amino-1-cyclohexylpropane-1-sulfonic acid (PubChem CID 54166191) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-amino-1-cyclohexylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-1-cyclohexylpropane-1-sulfonic acid
PubChem CID54166191
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-amino-1-cyclohexylpropane-1-sulfonic acid
SMILESNCCC(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c10-7-6-9(14(11,12)13)8-4-2-1-3-5-8/h8-9H,1-7,10H2,(H,11,12,13)
InChIKeyORUKAMXGCAIPEY-UHFFFAOYSA-N
XLogP1.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclohexylpropane-1-sulfonic acid?
The IUPAC name of 3-amino-1-cyclohexylpropane-1-sulfonic acid (CID 54166191) is 3-amino-1-cyclohexylpropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-1-cyclohexylpropane-1-sulfonic acid?
The canonical SMILES for 3-amino-1-cyclohexylpropane-1-sulfonic acid is NCCC(C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 3-amino-1-cyclohexylpropane-1-sulfonic acid?
The InChIKey is ORUKAMXGCAIPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c10-7-6-9(14(11,12)13)8-4-2-1-3-5-8/h8-9H,1-7,10H2,(H,11,12,13).
What are the key properties of 3-amino-1-cyclohexylpropane-1-sulfonic acid?
3-amino-1-cyclohexylpropane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclohexylpropane-1-sulfonic acid is sourced from PubChem (CID 54166191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).