1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid

C9H19NO4S — CID 19389493

IUPAC1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CO)CNC1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-7-9(15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
InChIKeyWGNLMPIKHMITGG-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.16
Rot. Bonds5

About 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid

1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid (PubChem CID 19389493) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid
PubChem CID19389493
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CO)CNC1CCCCC1
InChIInChI=1S/C9H19NO4S/c11-7-9(15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
InChIKeyWGNLMPIKHMITGG-UHFFFAOYSA-N
XLogP0.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid?
The IUPAC name of 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid (CID 19389493) is 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid.
What is the SMILES notation for 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid?
The canonical SMILES for 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid is O=S(=O)(O)C(CO)CNC1CCCCC1.
What is the InChIKey of 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid?
The InChIKey is WGNLMPIKHMITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c11-7-9(15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14).
What are the key properties of 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid?
1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-3-hydroxypropane-2-sulfonic acid is sourced from PubChem (CID 19389493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).