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4’-Hydroxy Diclofenac Sulfate

CAT: 0572-TRC-H825775-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H825775-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64118-83-8
Hazard Statement
No Data Available
Smiles
OC(=O)Cc1ccccc1Nc2c(Cl)cc(OS(=O)(=O)O)cc2Cl
Molecular Formula
C14 H11 Cl2 N O6 S
Molecular Weight
392.211
InChI
InChI=1S/C14H11Cl2NO6S/c15-10-6-9(23-24(20,21)22)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(18)19/h1-4,6-7,17H,5H2,(H,18,19)(H,20,21,22)
Additionnal Information
IUPAC name: 2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid
Shipping Conditions
Room Temperature

Chemical Information

4'-Hydroxy Diclofenac Sulfate
CAS Number64118-83-8
PubChem CID154700025
IUPAC Name2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid
Molecular FormulaC14H11Cl2NO6S
Molecular Weight392.2
XLogP3.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity528
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)OS(=O)(=O)O)Cl
InChI
InChI=1S/C14H11Cl2NO6S/c15-10-6-9(23-24(20,21)22)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(18)19/h1-4,6-7,17H,5H2,(H,18,19)(H,20,21,22)
InChIKey
VMRXAZSKKNZVAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxy Diclofenac Sulfate
CAS: 64118-83-8
CID: 154700025
Formula: C14H11Cl2NO6S
MW: 392.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.2
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass390.9684136
Monoisotopic Mass390.9684136
Topological Polar Surface Area121 Ų
Heavy Atom Count24
Formal Charge0
Complexity528
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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