sodium 4-aminobenzene-1-sulfonate hydrate

• ChemBase ID: 158651
• Molecular Formular: C6H8NNaO4S
• Molecular Mass: 213.18679
• Monoisotopic Mass: 213.00717302
• SMILES: c1cc(ccc1N)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C6H7NO3S.Na.H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;/h1-4H,7H2,(H,8,9,10);;1H2/q;+1;/p-1
• InChIKey: VDGKZGAQOPUDQL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-aminobenzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-aminobenzenesulfonate hydrate
• Synonyms: Sulfanilic acid sodium salt hydrate; 磺胺酸 钠盐 水合物

Database IDs

• CAS Number: 123333-70-0
• EC Number: 208-208-5
• MDL Number: MFCD00151043
• PubChem SID: 162252787; 24855123
• PubChem CID: 23672401

CALCULATED PROPERTIES

• Acid pKa: -3.3874066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.914855
• LogD (pH = 7.4): -2.0491557
• Log P: 0.1031934
• Molar Refractivity: 40.2592 cm^3
• Polarizability: 16.027113 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: 4-(H2N)C6H4SO3Na·xH2O

DETAILS

Sigma Aldrich - 251283

Packaging
250 g in poly bottle