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Sodium 3-nitrobenzenesulphonate

CAT: 0926-FS00835-01Size: 1 KgDry Ice: NoHazardous: No
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CAT#:0926-FS00835-01Size:1 Kg
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CAS Number
127-68-4
MDL Number
MFCD00007490
Smiles
C1=CC (=CC (=C1) S (=O) (=O) [O-]) [N+] (=O) [O-].[Na+]
Molecular Formula
O2NC6H4SO3Na
Molecular Weight
225.16 g/mol
Controlled
No

Chemical Information

Sodium 3-nitrobenzenesulfonate

The CIR Expert Panel concludes that the data available on Sodium m-Nitrobenzenesulfonate are insufficient to support the safety of this ingredient as used in cosmetic products.

CAS Number127-68-4
PubChem CID31389
IUPAC Namesodium 3-nitrobenzenesulfonate
Molecular FormulaC6H4NNaO5S
Molecular Weight225.16
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity274
SMILES
C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
InChI
InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
InChIKey
LJRGBERXYNQPJI-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sodium 3-nitrobenzenesulfonate
CAS: 127-68-4
CID: 31389
Formula: C6H4NNaO5S
MW: 225.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass224.97078768
Monoisotopic Mass224.97078768
Topological Polar Surface Area111 Ų
Heavy Atom Count14
Formal Charge0
Complexity274
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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