lithium(1+) ion 3,5-dicarboxybenzene-1-sulfonate

• ChemBase ID: 147775
• Molecular Formular: C8H5LiO7S
• Molecular Mass: 252.1271
• Monoisotopic Mass: 251.99160305
• SMILES: [Li+].c1c(cc(cc1C(=O)O)S(=O)(=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)O.[Li+]
• InChI: InChI=1S/C8H6O7S.Li/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
• InChIKey: GGKPBCOOXDBLLG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3,5-dicarboxybenzene-1-sulfonate
• IUPAC Traditional name: lithium(1+) ion 3,5-dicarboxybenzenesulfonate
• Synonyms: 5-Sulfoisophthalic acid monolithium salt; 5-磺酸基间苯二甲酸 单锂盐

Database IDs

• CAS Number: 46728-75-0
• EC Number: 256-275-4
• MDL Number: MFCD00071799
• PubChem SID: 24872969; 162241958
• PubChem CID: 2735141

CALCULATED PROPERTIES

• Acid pKa: -2.8752944
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.294876
• LogD (pH = 7.4): -8.363471
• Log P: 0.46931836
• Molar Refractivity: 50.0712 cm^3
• Polarizability: 19.845736 Å^3
• Polar Surface Area: 131.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Impurities: <10% water
• Linear Formula: LiO3SC6H3-1,3-(CO2H)2

DETAILS

Sigma Aldrich - 495387

Packaging
250 g in glass bottle
Application
Monomer for water-dispersible polyesters.