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4’-Hydroxymethyl Tolcapone Sulfate

CAT: 0572-TRC-H969865-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H969865-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1187547-40-5
Hazard Statement
No Data Available
Smiles
OCc1ccc(cc1)C(=O)c2cc(OS(=O)(=O)O)c(O)c(c2)[N+](=O)[O-]
Molecular Formula
C14 H11 N O9 S
Molecular Weight
369.303
InChI
InChI=1S/C14H11NO9S/c16-7-8-1-3-9(4-2-8)13(17)10-5-11(15(19)20)14(18)12(6-10)24-25(21,22)23/h1-6,16,18H,7H2,(H,21,22,23)
Additionnal Information
IUPAC name: [2-hydroxy-5-[4-(hydroxymethyl)benzoyl]-3-nitrophenyl] hydrogen sulfate
Shipping Conditions
Room Temperature

Chemical Information

4'-Hydroxymethyl Tolcapone Sulfate
CAS Number1187547-40-5
PubChem CID169442248
IUPAC Name[2-hydroxy-5-[4-(hydroxymethyl)benzoyl]-3-nitrophenyl] hydrogen sulfate
Molecular FormulaC14H11NO9S
Molecular Weight369.31
XLogP1.5
Topological Polar Surface Area175
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity588
SMILES
C1=CC(=CC=C1CO)C(=O)C2=CC(=C(C(=C2)OS(=O)(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO9S/c16-7-8-1-3-9(4-2-8)13(17)10-5-11(15(19)20)14(18)12(6-10)24-25(21,22)23/h1-6,16,18H,7H2,(H,21,22,23)
InChIKey
PYFINLMJZMHKAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxymethyl Tolcapone Sulfate
CAS: 1187547-40-5
CID: 169442248
Formula: C14H11NO9S
MW: 369.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.31
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass369.01545210
Monoisotopic Mass369.01545210
Topological Polar Surface Area175 Ų
Heavy Atom Count25
Formal Charge0
Complexity588
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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