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77536-63-1 | HYDROGEN SULFIDE; 2-HYDROXYBENZOIC ACID; 3,4,6-TRICHLORO-2-[(2,3,5-TRICHLORO-6-HYDROXY-PHENYL)METHYL]PHENOL
CAS No: 77536-63-1 Catalog No: AG005H2Y MDL No:
Product Description
Catalog Number:
AG005H2Y
Chemical Name:
HYDROGEN SULFIDE; 2-HYDROXYBENZOIC ACID; 3,4,6-TRICHLORO-2-[(2,3,5-TRICHLORO-6-HYDROXY-PHENYL)METHYL]PHENOL
CAS Number:
77536-63-1
Molecular Formula:
C20H14Cl6O5S
Molecular Weight:
579.1052
IUPAC Name:
2-hydroxybenzoic acid;sulfane;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
InChI:
InChI=1S/C13H6Cl6O2.C7H6O3.H2S/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21;8-6-4-2-1-3-5(6)7(9)10;/h2-3,20-21H,1H2;1-4,8H,(H,9,10);1H2
InChI Key:
URLDSPLHOFEWLW-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1O.Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl.S
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
577.866g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
579.087g/mol
Monoisotopic Mass:
575.869g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
99A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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