Calconcarboxylic Acid extrapure AR

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Description

Part B

CAS Number

3737-95-9

Storage Temperature

Room Temperature

Chemical Information

Calconcarboxylic acid

See also: Calconcarboxylic acid (annotation moved to).

CAS Number	3737-95-9
PubChem CID	77330
IUPAC Name	3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid
Molecular Formula	C21H14N2O7S
Molecular Weight	438.4
XLogP	4.3
Topological Polar Surface Area	165
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	31
Formal Charge	0
Complexity	798

SMILES

C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O)C(=O)O

InChI

InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)

InChIKey

MVQBFZXBLLMXGS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3737-95-9

CID: 77330

Formula: C21H14N2O7S

MW: 438.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	438.4
XLogP3	4.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	438.05217196
Monoisotopic Mass	438.05217196
Topological Polar Surface Area	165 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	798
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Calconcarboxylic Acid extrapure AR

Chemical Information

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