sodium 4-isothiocyanatobenzene-1-sulfonate hydrate

• ChemBase ID: 149584
• Molecular Formular: C7H6NNaO4S2
• Molecular Mass: 255.24661
• Monoisotopic Mass: 254.96359396
• SMILES: c1cc(ccc1N=C=S)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;/p-1
• InChIKey: TYLQYONISARSPL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-isothiocyanatobenzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-isothiocyanatobenzenesulfonate hydrate
• Synonyms: 4-Isothiocyanatobenzenesulfonic acid sodium salt monohydrate; 4-Sulfophenyl isothiocyanate sodium salt monohydrate; 4-异硫氰酰苯磺酸 钠盐 一水合物; 异硫氰酸 4-磺苯基酯 钠盐 一水合物

Database IDs

• CAS Number: 143193-53-7
• EC Number: 241-589-6
• MDL Number: MFCD00149538
• Beilstein Number: 3777198
• PubChem SID: 162243747; 24888453
• PubChem CID: 23693102

CALCULATED PROPERTIES

• Acid pKa: -3.0709321
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20010382
• LogD (pH = 7.4): -0.20041704
• Log P: 1.934573
• Molar Refractivity: 52.6217 cm^3
• Polarizability: 20.546118 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42
• Safety Statements: 22-24/25
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: technical grade
• Linear Formula: NaO3SC6H4NCS·H2O

DETAILS

Sigma Aldrich - 857823

Packaging
1, 5 g in glass bottle