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WSP-5

CAT: 0127-BUP23879-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23879-02Size:5 mg
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CAS Number
1593024-78-2
Synonyms
Washington State Probe-5
Purity
≥95%
Smiles
O=C (OC1=CC=C2C (OC3=CC (OC (=O) C=4C=CC=CC4SSC5=NC=CC=C5) =CC=C3C62OC (=O) C=7C=CC=CC76) =C1) C=8C=CC=CC8SSC9=NC=CC=C9

Chemical Information

[3-Oxo-6'-[2-(pyridin-2-yldisulfanyl)benzoyl]oxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-(pyridin-2-yldisulfanyl)benzoate
CAS Number1593024-78-2
PubChem CID125181269
IUPAC Name[3-oxo-6'-[2-(pyridin-2-yldisulfanyl)benzoyl]oxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-(pyridin-2-yldisulfanyl)benzoate
Molecular FormulaC44H26N2O7S4
Molecular Weight823.0
XLogP9.7
Topological Polar Surface Area215
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count57
Formal Charge0
Complexity1330
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)OC(=O)C5=CC=CC=C5SSC6=CC=CC=N6)OC7=C3C=CC(=C7)OC(=O)C8=CC=CC=C8SSC9=CC=CC=N9
InChI
InChI=1S/C44H26N2O7S4/c47-41(30-12-2-5-15-37(30)54-56-39-17-7-9-23-45-39)50-27-19-21-33-35(25-27)52-36-26-28(20-22-34(36)44(33)32-14-4-1-11-29(32)43(49)53-44)51-42(48)31-13-3-6-16-38(31)55-57-40-18-8-10-24-46-40/h1-26H
InChIKey
DSMMZTASSIAQPQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [3-Oxo-6'-[2-(pyridin-2-yldisulfanyl)benzoyl]oxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-(pyridin-2-yldisulfanyl)benzoate
CAS: 1593024-78-2
CID: 125181269
Formula: C44H26N2O7S4
MW: 823.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight823.0
XLogP39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass822.06228587
Monoisotopic Mass822.06228587
Topological Polar Surface Area215 Ų
Heavy Atom Count57
Formal Charge0
Complexity1330
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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