sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonate

• ChemBase ID: 148096
• Molecular Formular: C10H9NaO7S
• Molecular Mass: 296.22903
• Monoisotopic Mass: 295.99666791
• SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)OC.[Na+]
• Canonical SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)OC.[Na+]
• InChI: InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
• InChIKey: LLHSEQCZSNZLRI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
• Synonyms: Dimethyl 5-sulfoisophthalate sodium salt; 5-Sulfoisophthalic acid dimethyl ester sodium salt; 1,3-苯二甲酸二甲酯-5-磺酸 钠盐; 5-磺酸钠间苯二甲酯

Database IDs

• CAS Number: 3965-55-7
• EC Number: 223-578-8
• MDL Number: MFCD00007493
• PubChem SID: 24848999; 162242273
• PubChem CID: 23675796

CALCULATED PROPERTIES

• Acid pKa: -2.6188185
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2152915
• LogD (pH = 7.4): -1.2152923
• Log P: 1.1611065
• Molar Refractivity: 59.6094 cm^3
• Polarizability: 23.902872 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• RTECS: DB5044550
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: NaO3SC6H3-1,3-(CO2CH3)2

DETAILS

Sigma Aldrich - 150010

Packaging
25, 100 g in poly bottle