4-sulfamoylbutanoic acid

• ChemBase ID: 74734
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: OC(=O)CCCS(=O)(=O)N
• Canonical SMILES: OC(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C4H9NO4S/c5-10(8,9)3-1-2-4(6)7/h1-3H2,(H,6,7)(H2,5,8,9)
• InChIKey: OMPGKWICGUBROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylbutanoic acid
• IUPAC Traditional name: 4-sulfamoylbutanoic acid
• Synonyms: 3-Carboxypropanesulphonamide; 4-Sulphamoylbutanoic acid; 4-(aminosulfonyl)butanoic acid; 4-Sulfamoyl-Butanoic acid; 3-CARBOXYPROPANESULFONAMIDE; 4-Sulfamoylbutyric Acid; 3-Carboxypropanesulfonamide; 4-Sulfamoylbutyric acid; 3-羧基丙磺酰胺; 4-氨基磺酰基丁酸

Database IDs

• CAS Number: 175476-52-5; 175476-51-4
• MDL Number: MFCD01075007
• Beilstein Number: 8254788
• PubChem SID: 162039652; 24888514
• PubChem CID: 2773320

CALCULATED PROPERTIES

• Acid pKa: 3.616609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2587361
• LogD (pH = 7.4): -4.7165923
• Log P: -1.379403
• Molar Refractivity: 33.7297 cm^3
• Polarizability: 14.1665325 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~90 °C (dec.); 108 - 111°C; 90°C; 90°C dec.
• Hydrophobicity(logP): -1.165

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (T); 95%; 98%; min 97%
• Grade: technical
• Impurities: ≤5% water
• Linear Formula: NH2S(=O)2CH2CH2CH2COOH

DETAILS

Sigma Aldrich - 86055

Packaging
2.5 g in poly bottle

Toronto Research Chemicals - S699075

A solid phase organic linker for synthesis of tethering carboxylic acids to support.

REFERENCES

• Backes, B.J. and Ellman, J. A.: J. Org. Chem., 64, 2322 (1999)