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123333-64-2 | Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro-, sodium salt (1:1)
CAS No: 123333-64-2 Catalog No: AG000KDX MDL No:MFCD00151199
Product Description
Catalog Number:
AG000KDX
Chemical Name:
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-chloro-, sodium salt (1:1)
CAS Number:
123333-64-2
Molecular Formula:
C19H12Cl2NaO3S
Molecular Weight:
414.2576
MDL Number:
MFCD00151199
IUPAC Name:
sodium;2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
InChI:
InChI=1S/C19H12Cl2O5S.Na/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19;/h1-10,22-23H;/q;+1/p-1
InChI Key:
YQDIGZFHHZGTEF-UHFFFAOYSA-M
SMILES:
Clc1cc(ccc1O)C1(OSc2c1cccc2)c1ccc(c(c1)Cl)O.[Na]
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.96g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
445.242g/mol
Monoisotopic Mass:
443.96g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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