3-amino-1-phenylpentane-1-sulfonic acid

C11H17NO3S — CID 58052680

IUPAC3-amino-1-phenylpentane-1-sulfonic acid
SMILESCCC(N)CC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H17NO3S/c1-2-10(12)8-11(16(13,14)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8,12H2,1H3,(H,13,14,15)
InChIKeyJEEKVBITXGPQIS-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.74
Rot. Bonds5

About 3-amino-1-phenylpentane-1-sulfonic acid

3-amino-1-phenylpentane-1-sulfonic acid (PubChem CID 58052680) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-amino-1-phenylpentane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-1-phenylpentane-1-sulfonic acid
PubChem CID58052680
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-amino-1-phenylpentane-1-sulfonic acid
SMILESCCC(N)CC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H17NO3S/c1-2-10(12)8-11(16(13,14)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8,12H2,1H3,(H,13,14,15)
InChIKeyJEEKVBITXGPQIS-UHFFFAOYSA-N
XLogP1.74
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-1-phenylpentane-1-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 3-amino-1-phenylpentane-1-sulfonic acid?
The IUPAC name of 3-amino-1-phenylpentane-1-sulfonic acid (CID 58052680) is 3-amino-1-phenylpentane-1-sulfonic acid.
What is the SMILES notation for 3-amino-1-phenylpentane-1-sulfonic acid?
The canonical SMILES for 3-amino-1-phenylpentane-1-sulfonic acid is CCC(N)CC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-amino-1-phenylpentane-1-sulfonic acid?
The InChIKey is JEEKVBITXGPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-10(12)8-11(16(13,14)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8,12H2,1H3,(H,13,14,15).
What are the key properties of 3-amino-1-phenylpentane-1-sulfonic acid?
3-amino-1-phenylpentane-1-sulfonic acid has a molecular weight of 243.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-phenylpentane-1-sulfonic acid is sourced from PubChem (CID 58052680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).