4-(dichloroamino)-2-sulfobenzoic acid

• ChemBase ID: 110212
• Molecular Formular: C7H5Cl2NO5S
• Molecular Mass: 286.0893
• Monoisotopic Mass: 284.92654863
• SMILES: OC(=O)c1ccc(cc1S(=O)(=O)O)N(Cl)Cl
• Canonical SMILES: ClN(c1ccc(c(c1)S(=O)(=O)O)C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO5S/c8-10(9)4-1-2-5(7(11)12)6(3-4)16(13,14)15/h1-3H,(H,11,12)(H,13,14,15)
• InChIKey: HSAUGZBYNGGCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dichloroamino)-2-sulfobenzoic acid
• IUPAC Traditional name: 4-(dichloroamino)-2-sulfobenzoic acid
• Synonyms: p-DICHLOROAMINOSULFOBENZOIC ACID SODIUM SALT

Database IDs

• PubChem SID: 162105759
• PubChem CID: 25021514

CALCULATED PROPERTIES

• Acid pKa: -3.1371727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6480613
• LogD (pH = 7.4): -4.9886107
• Log P: 0.7812686
• Molar Refractivity: 59.644 cm^3
• Polarizability: 22.510246 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214126

MP Biomedicals Rare Chemical collection