disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)

• ChemBase ID: 150987
• Molecular Formular: C10H10Na2O6S
• Molecular Mass: 304.22734
• Monoisotopic Mass: 303.9993476
• SMILES: CCOC(=O)c1c(c(c(s1)C(=O)OCC)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: CCOC(=O)c1sc(c(c1[O-])[O-])C(=O)OCC.[Na+].[Na+]
• InChI: InChI=1S/C10H12O6S.2Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;;/h11-12H,3-4H2,1-2H3;;/q;2*+1/p-2
• InChIKey: PCSQVUZNLOEFFP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)
• IUPAC Traditional name: disodium bis(ethoxycarbonyl)thiophene-3,4-bis(olate)
• Synonyms: 3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester disodium salt; 3,4-二羟基噻吩-2,5-二羧酸二乙酯 二钠盐

Database IDs

• CAS Number: 14282-56-5
• MDL Number: MFCD00159536
• PubChem SID: 24878538; 162245146
• PubChem CID: 54671964

CALCULATED PROPERTIES

• Acid pKa: 7.2885356
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4253943
• LogD (pH = 7.4): 3.1008067
• Log P: 3.432006
• Molar Refractivity: 81.3422 cm^3
• Polarizability: 22.441977 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320-325 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H10Na2O6S

DETAILS

Sigma Aldrich - 541478

Packaging
1 g in glass bottle