3-amino-3-phenylpropane-1-sulfonic acid

C9H13NO3S — CID 11976922

IUPAC3-amino-3-phenylpropane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H13NO3S/c10-9(6-7-14(11,12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H,11,12,13)
InChIKeyABJLAEICWBYKBX-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.96
Rot. Bonds4

About 3-amino-3-phenylpropane-1-sulfonic acid

3-amino-3-phenylpropane-1-sulfonic acid (PubChem CID 11976922) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-amino-3-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-phenylpropane-1-sulfonic acid
PubChem CID11976922
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-amino-3-phenylpropane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H13NO3S/c10-9(6-7-14(11,12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H,11,12,13)
InChIKeyABJLAEICWBYKBX-UHFFFAOYSA-N
XLogP0.96
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.96
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

sodium;hydride;4-hydroxy-3-phenylbutane-1-sulfonic acid
CID 173165688
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
phenylmethanediamine;sulfuric acid
CID 173298028
[(3S)-3-amino-3-phenylpropyl] carbamate
CID 90391967
(2R)-5-amino-5-phenylpentan-2-ol
CID 68757474
4-amino-1-fluoro-4-phenylbutan-1-ol
CID 102340045
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
4-amino-1,4-diphenylbutan-1-one
CID 116570833
3-amino-4-[(4-amino-1-phenyl-6-sulfohexan-3-yl)disulfanyl]-6-phenylhexane-1-sulfonic acid
CID 11273185
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
(1S)-4-methyl-1-phenylpentan-1-amine
CID 28780030

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenylpropane-1-sulfonic acid?
The IUPAC name of 3-amino-3-phenylpropane-1-sulfonic acid (CID 11976922) is 3-amino-3-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-phenylpropane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-phenylpropane-1-sulfonic acid is NC(CCS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-3-phenylpropane-1-sulfonic acid?
The InChIKey is ABJLAEICWBYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c10-9(6-7-14(11,12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H,11,12,13).
What are the key properties of 3-amino-3-phenylpropane-1-sulfonic acid?
3-amino-3-phenylpropane-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 11976922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).