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102185-50-2 | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, monosodium salt (9CI)
CAS No: 102185-50-2 Catalog No: AG0006U0 MDL No:MFCD00037160
Product Description
Catalog Number:
AG0006U0
Chemical Name:
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, monosodium salt (9CI)
CAS Number:
102185-50-2
Molecular Formula:
C19H12Br2NaO5S
Molecular Weight:
535.1583
MDL Number:
MFCD00037160
IUPAC Name:
sodium;2-[(Z)-(3-bromo-4-hydroxyphenyl)-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
InChI:
InChI=1S/C19H12Br2O5S.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;/h1-10,22H,(H,24,25,26);/q;+1/p-1/b19-12-;
InChI Key:
OPPKOKMTIKOIHJ-JHMJKTBASA-M
SMILES:
Brc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)Br)O.[Na]
Properties
Complexity:
800
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
533.857g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
534.15g/mol
Monoisotopic Mass:
531.859g/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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