3,5-dimethoxybenzoic acid; N-aminosulfamic acid; benzene

• ChemBase ID: 108348
• Molecular Formular: C15H20N2O7S
• Molecular Mass: 372.3935
• Monoisotopic Mass: 372.09912199
• SMILES: NNS(=O)(=O)O.c1ccccc1.COc1cc(cc(OC)c1)C(=O)O
• Canonical SMILES: c1ccccc1.NNS(=O)(=O)O.COc1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C9H10O4.C6H6.H4N2O3S/c1-12-7-3-6(9(10)11)4-8(5-7)13-2;1-2-4-6-5-3-1;1-2-6(3,4)5/h3-5H,1-2H3,(H,10,11);1-6H;2H,1H2,(H,3,4,5)
• InChIKey: VGESNJRLMZPMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxybenzoic acid; N-aminosulfamic acid; benzene
• IUPAC Traditional name: 3,5-dimethoxybenzoic acid; benzene; imidosulfamic acid
• Synonyms: 3,5-DIMETHOXY BENZOIC ACID,BENZENE SULFHYDRAZIDE

Database IDs

• PubChem SID: 162106171
• PubChem CID: 25021551

CALCULATED PROPERTIES

• Acid pKa: 3.6038222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57618445
• LogD (pH = 7.4): -2.0262158
• Log P: 1.3154862
• Molar Refractivity: 46.2406 cm^3
• Polarizability: 17.74236 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207041

MP Biomedicals Rare Chemical collection