2-(4-methylbenzenesulfonamido)acetic acid

• ChemBase ID: 111350
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: VDKFCCZUCXYILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-methylbenzenesulfonamidoacetic acid; (4-methylbenzenesulfonamido)acetic acid
• Synonyms: p-TOLUENESULFONYLGLYCINE; N-(p-Toluenesulfonyl)glycine; N-p-Tosylglycine; 2-(4-Methylphenylsulfonamido)acetic acid; N-p-Tosylglycine; N-(p-Toluenesulfonyl)glycine; N-p-Tosylglycine; N-(对甲苯磺酰基)甘氨酸; N-对甲苯磺酰甘氨酸; N-(对甲苯磺酰基)甘氨酸

Database IDs

• CAS Number: 1080-44-0
• MDL Number: MFCD00045898
• PubChem SID: 24865195; 162096797
• PubChem CID: 70653

CALCULATED PROPERTIES

• Acid pKa: 3.0547774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6180505
• LogD (pH = 7.4): -2.6737375
• Log P: 0.79435736
• Molar Refractivity: 54.2384 cm^3
• Polarizability: 21.660175 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C; 147-149 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4SO2NHCH2CO2H

DETAILS

MP Biomedicals - 05218771

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 403458

Packaging
1, 5 g in glass bottle