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Chlorindazone DS

CAT: 0926-FC172047-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FC172047-01Size:1 g
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CAS Number
23287-85-6
Synonyms
4-[2- (6-Chloro-1H-indazol-3-yl) azo]-3-hydroxynaphthalene-2,7-disulfonic acid, disodium salt
Smiles
C1=CC2=C (C (=C (C=C2C=C1S (=O) (=O) O) S (=O) (=O) O) O) N=NC3=NNC4=C3C=CC (=C4) Cl
Molecular Formula
C17H9ClN4Na2O7S2
Molecular Weight
526.84 g/mol
Controlled
No

Chemical Information

Chlorindazone DS
CAS Number23287-85-6
PubChem CID135492908
IUPAC Name4-[(6-chloro-1H-indazol-3-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
Molecular FormulaC17H11ClN4O7S2
Molecular Weight482.9
XLogP3.2
Topological Polar Surface Area199
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity906
SMILES
C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=NNC4=C3C=CC(=C4)Cl
InChI
InChI=1S/C17H11ClN4O7S2/c18-9-1-3-12-13(7-9)19-21-17(12)22-20-15-11-4-2-10(30(24,25)26)5-8(11)6-14(16(15)23)31(27,28)29/h1-7,23H,(H,19,21)(H,24,25,26)(H,27,28,29)
InChIKey
VZXDTBRHUUMLAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chlorindazone DS
CAS: 23287-85-6
CID: 135492908
Formula: C17H11ClN4O7S2
MW: 482.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.9
XLogP33.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass481.9757687
Monoisotopic Mass481.9757687
Topological Polar Surface Area199 Ų
Heavy Atom Count31
Formal Charge0
Complexity906
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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