2-(3-methoxypropanesulfonamido)acetic acid

• ChemBase ID: 240739
• Molecular Formular: C6H13NO5S
• Molecular Mass: 211.23612
• Monoisotopic Mass: 211.05144352
• SMILES: S(=O)(=O)(NCC(=O)O)CCCOC
• Canonical SMILES: COCCCS(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C6H13NO5S/c1-12-3-2-4-13(10,11)7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)
• InChIKey: ASMTYQHJPRDTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropanesulfonamido)acetic acid
• IUPAC Traditional name: 3-methoxypropanesulfonamidoacetic acid
• Synonyms: 2-(3-methoxypropanesulfonamido)acetic acid

Database IDs

• MDL Number: MFCD18309952
• PubChem SID: 164296649
• PubChem CID: 63289984

CALCULATED PROPERTIES

• Acid pKa: 3.3559704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.798012
• LogD (pH = 7.4): -5.081735
• Log P: -1.6684167
• Molar Refractivity: 45.0809 cm^3
• Polarizability: 18.546177 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%