Sodium benzenesulfonate

CAT: 0926-FS159641-01Size: 1 KgDry Ice: NoHazardous: No

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CAT#:0926-FS159641-01Size:1 Kg

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CAS Number

515-42-4

MDL Number

MFCD00065179

Smiles

C1=CC=C (C=C1) S (=O) (=O) [O-].[Na+]

Molecular Formula

C6H6O3S•Na

Molecular Weight

181.17 g/mol

Controlled

Chemical Information

Sodium benzenesulfonate

See also: Benzenesulfonic acid, alkyl derivs., sodium salts (annotation moved to); Sodium N-alkylbenzenesulfonate (annotation moved to).

CAS Number	515-42-4
PubChem CID	517327
IUPAC Name	sodium benzenesulfonate
Molecular Formula	C6H5NaO3S
Molecular Weight	180.16
Topological Polar Surface Area	65.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	188

SMILES

C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1

InChIKey

MZSDGDXXBZSFTG-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 515-42-4

CID: 517327

Formula: C6H5NaO3S

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	179.98570947
Monoisotopic Mass	179.98570947
Topological Polar Surface Area	65.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	188
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	2
Compound Is Canonicalized	Yes

Catalog	Name
HBA01422	Sodium 4- (bromomethyl) benzenesulfonate
FM178117-01	Methyl benzenesulfonate
FI24696	Isopropyl benzenesulfonate
JVB82209-01	Ivacaftor benzenesulfonate
FP34426-01	Propargyl benzenesulfonate
FA139795-01	Ammonium benzenesulfonate
EMB97858-01	Fasnall benzenesulfonate salt
FP37459-01	Potassium 3- (phenylsulfonyl) benzenesulfonate
FE183461-01	Edoxaban impurity G benzenesulfonate
FL47290-01	N-alpha-Z-L-lysine benzyl ester benzenesulfonate salt

Catalog	Name
HY-W016510-01	Benzenesulfonate (sodium)
sc-357405A	Sodium benzenesulfonate
GTR19245460-01	Benzenesulfonate sodium
HY-W016510R-01	Benzenesulfonate (sodium) (Standard)
OR1014983-01	Sodium 4- (phenylamino) benzenesulfonate
sc-338588	Sodium 4- (diphenylphosphino) benzenesulfonate
OR1065844	Sodium 4- (bromomethyl) benzenesulfonate
sc-474458	Sodium 4- (2-Bromoethyl) benzenesulfonate
OR917090-01	Sodium 4- (tert-Butylcarbonyloxy) benzenesulfonate
OR1002439-01	Sodium 4- (hexadecan-8-yl) benzenesulfonate