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Methyl orange

CAT: 0926-FM01511-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FM01511-01Size:25 g
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CAS Number
547-58-0
Synonyms
Acid orange 52; C.I. 13025
MDL Number
MFCD00007502
Smiles
CN (C) C1=CC=C (C=C1) N=NC2=CC=C (C=C2) S (=O) (=O) [O-].[Na+]
Molecular Formula
C14H15N3O3S•Na
Molecular Weight
328.34 g/mol
Controlled
No

Chemical Information

C.I. Acid Orange 52

See also: Methyl Orange (annotation moved to) ... View More ...

CAS Number547-58-0
PubChem CID23673835
IUPAC Namesodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
Molecular FormulaC14H14N3NaO3S
Molecular Weight327.34
Topological Polar Surface Area93.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity448
SMILES
CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKey
STZCRXQWRGQSJD-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of C.I. Acid Orange 52
CAS: 547-58-0
CID: 23673835
Formula: C14H14N3NaO3S
MW: 327.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass327.06535677
Monoisotopic Mass327.06535677
Topological Polar Surface Area93.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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