2-amino-3-sulfinopropanoic acid hydrate

• ChemBase ID: 186335
• Molecular Formular: C3H9NO5S
• Molecular Mass: 171.17226
• Monoisotopic Mass: 171.02014339
• SMILES: C(CS(=O)O)(C(=O)O)N.O
• Canonical SMILES: OS(=O)CC(C(=O)O)N.O
• InChI: InChI=1S/C3H7NO4S.H2O/c4-2(3(5)6)1-9(7)8;/h2H,1,4H2,(H,5,6)(H,7,8);1H2
• InChIKey: YQIXTMZYGQXTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-sulfinopropanoic acid hydrate
• IUPAC Traditional name: cysteine sulfinic acid hydrate

Database IDs

• PubChem SID: 164242245
• PubChem CID: 52993459

CALCULATED PROPERTIES

• Acid pKa: 1.1165371
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.5551906
• LogD (pH = 7.4): -6.749358
• Log P: -3.8297133
• Molar Refractivity: 28.9921 cm^3
• Polarizability: 12.610308 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Genuine Natural Compounds