sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonate hydrate

• ChemBase ID: 158438
• Molecular Formular: C19H13Cl4N2NaO6S
• Molecular Mass: 562.18309
• Monoisotopic Mass: 559.91461215
• SMILES: c1cc(c(cc1NC(=O)Nc1cc(ccc1Oc1ccc(cc1S(=O)(=O)[O-])Cl)Cl)Cl)Cl.O.[Na+]
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)Nc1ccc(c(c1)Cl)Cl)Oc1ccc(cc1S(=O)(=O)[O-])Cl.O.[Na+]
• InChI: InChI=1S/C19H12Cl4N2O5S.Na.H2O/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;;/h1-9H,(H2,24,25,26)(H,27,28,29);;1H2/q;+1;/p-1
• InChIKey: GNFNKJAIKCBWTH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium hydrate sulcofuronate
• Synonyms: Sulcofuron-sodium monohydrate; 米丁 FF 一水合物

Database IDs

• CAS Number: 3567-25-7(anhydrous)
• EC Number: 222-654-8
• MDL Number: MFCD01863778
• PubChem SID: 24869739; 162252574
• PubChem CID: 23700840

CALCULATED PROPERTIES

• Acid pKa: -2.8454854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8396256
• LogD (pH = 7.4): 3.8393176
• Log P: 6.2160277
• Molar Refractivity: 121.0136 cm^3
• Polarizability: 46.66107 Å^3
• Polar Surface Area: 107.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB5075000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/22-51/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H11Cl4N2NaO5S · H2O

DETAILS

Sigma Aldrich - 46076

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH