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102185-52-4 | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-, sodium salt (1:1)
CAS No: 102185-52-4 Catalog No: AG0006TZ MDL No:MFCD00001612
Product Description
Catalog Number:
AG0006TZ
Chemical Name:
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-, sodium salt (1:1)
CAS Number:
102185-52-4
Molecular Formula:
C19H10Br2Cl2NaO5S
Molecular Weight:
604.0485
MDL Number:
MFCD00001612
IUPAC Name:
sodium;2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
InChI:
InChI=1S/C19H10Br2Cl2O5S.Na/c20-12-5-9(7-14(22)18(12)24)17(10-6-13(21)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1/b17-10-;
InChI Key:
BWDKAKIITIACLI-HVHKRRFMSA-M
SMILES:
Clc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1)Br)O.[Na]
Properties
Complexity:
884
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
601.779g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
603.034g/mol
Monoisotopic Mass:
599.781g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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