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Trichloro Bisphenol S

CAT: 0572-TRC-T896866-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T896866-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80396-78-7
Synonyms
2,2',6-Trichloro-4,4'-sulfonyldiphenol; 2,6-Dichloro-4-((3-chloro-4-hydroxyphenyl)sulfonyl)phenol;
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
Oc1ccc(cc1Cl)S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2
Molecular Formula
C12H7Cl3O4S
Molecular Weight
353.61
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Trichloro Bisphenol S
CAS Number80396-78-7
PubChem CID20569229
IUPAC Name2,6-dichloro-4-(3-chloro-4-hydroxyphenyl)sulfonylphenol
Molecular FormulaC12H7Cl3O4S
Molecular Weight353.6
XLogP3.9
Topological Polar Surface Area83
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity426
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C(=C2)Cl)O)Cl)Cl)O
InChI
InChI=1S/C12H7Cl3O4S/c13-8-3-6(1-2-11(8)16)20(18,19)7-4-9(14)12(17)10(15)5-7/h1-5,16-17H
InChIKey
ILJCMQVJEFEHKS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trichloro Bisphenol S
CAS: 80396-78-7
CID: 20569229
Formula: C12H7Cl3O4S
MW: 353.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight353.6
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass351.913063
Monoisotopic Mass351.913063
Topological Polar Surface Area83 Ų
Heavy Atom Count20
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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