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Catechol violet

CAT: 0926-FC10736-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FC10736-01Size:2 g
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CAS Number
115-41-3
Synonyms
Pyrocatecholsulfonphthalein; Pyrocatechol violet
MDL Number
MFCD00005868
Smiles
C1=CC=C2C (=C1) C (OS2 (=O) =O) (C3=CC (=C (C=C3) O) O) C4=CC (=C (C=C4) O) O
Molecular Formula
C19H14O7S
Molecular Weight
386.38 g/mol
Controlled
No

Chemical Information

Pyrocatechol Violet

triphenylmethane dye which inhibits synthesis of globin in reticulocyte lysates; inhibits initiation of protein synthesis; structure

CAS Number115-41-3
PubChem CID66993
IUPAC Name4-[3-(3,4-dihydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]benzene-1,2-diol
Molecular FormulaC19H14O7S
Molecular Weight386.4
XLogP2.3
Topological Polar Surface Area133
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity619
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
InChIKey
RRRCKIRSVQAAAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrocatechol Violet
CAS: 115-41-3
CID: 66993
Formula: C19H14O7S
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass386.04602395
Monoisotopic Mass386.04602395
Topological Polar Surface Area133 Ų
Heavy Atom Count27
Formal Charge0
Complexity619
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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