2-(2-ethoxyethanesulfonamido)acetic acid

• ChemBase ID: 237545
• Molecular Formular: C6H13NO5S
• Molecular Mass: 211.23612
• Monoisotopic Mass: 211.05144352
• SMILES: S(=O)(=O)(NCC(=O)O)CCOCC
• Canonical SMILES: CCOCCS(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C6H13NO5S/c1-2-12-3-4-13(10,11)7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)
• InChIKey: ITAJPYNVYPTKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyethanesulfonamido)acetic acid
• IUPAC Traditional name: 2-ethoxyethanesulfonamidoacetic acid
• Synonyms: 2-[(2-ethoxyethane)sulfonamido]acetic acid

Database IDs

• MDL Number: MFCD18301766
• PubChem SID: 164293455
• PubChem CID: 63245950

CALCULATED PROPERTIES

• Acid pKa: 3.3559687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5011437
• LogD (pH = 7.4): -4.784594
• Log P: -1.3715684
• Molar Refractivity: 44.9641 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: 63 - 65°C
• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%