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

C9H19NO3S — CID 15788243

IUPAC1-amino-3-cyclohexylpropane-1-sulfonic acid
SMILESNC(CCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h8-9H,1-7,10H2,(H,11,12,13)
InChIKeyFMJAECNDSRNBCU-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.52
Rot. Bonds4

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

1-amino-3-cyclohexylpropane-1-sulfonic acid (PubChem CID 15788243) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-amino-3-cyclohexylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-cyclohexylpropane-1-sulfonic acid
PubChem CID15788243
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-amino-3-cyclohexylpropane-1-sulfonic acid
SMILESNC(CCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h8-9H,1-7,10H2,(H,11,12,13)
InChIKeyFMJAECNDSRNBCU-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

(1-(Aminomethyl)cyclohexyl)methanesulfonic acid
CID 10465622
2-[(Cyclohexylmethyl)amino]ethanesulfonic Acid
CID 66553101
2-Amino-2-cyclohexylethanesulfonic acid
CID 10798377
3-(3-Aminocyclohexyl)propane-1-sulfonic acid
CID 20365848
3-Amino-3-cyclohexylpropane-1-sulfonic acid
CID 21666758
Cyclohexyl-3-amino-1-propanesulfonic acid
CID 54166191
Cyclohexyl aminopropane sulfonic acid
CID 87162695
Cyclohexyl aminomethane sulfonic acid
CID 87254070
Cyclohexyl-aminoethane sulfonic acid
CID 87894422
N-(cyclohexylmethyl)cyclohexanesulfonamide
CID 72138709
(3R)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11521729
(2R,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11564958

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexylpropane-1-sulfonic acid?
The IUPAC name of 1-amino-3-cyclohexylpropane-1-sulfonic acid (CID 15788243) is 1-amino-3-cyclohexylpropane-1-sulfonic acid.
What is the SMILES notation for 1-amino-3-cyclohexylpropane-1-sulfonic acid?
The canonical SMILES for 1-amino-3-cyclohexylpropane-1-sulfonic acid is NC(CCC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-cyclohexylpropane-1-sulfonic acid?
The InChIKey is FMJAECNDSRNBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h8-9H,1-7,10H2,(H,11,12,13).
What are the key properties of 1-amino-3-cyclohexylpropane-1-sulfonic acid?
1-amino-3-cyclohexylpropane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexylpropane-1-sulfonic acid is sourced from PubChem (CID 15788243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).