U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C7H5O5S.K
Molecular Weight 240.275
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POTASSIUM HYDROGEN 4-SULFOBENZOATE

SMILES

[K+].OS(=O)(=O)C1=CC=C(C=C1)C([O-])=O

InChI

InChIKey=PXRJBUPXKDXDLG-UHFFFAOYSA-M
InChI=1S/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula K
Molecular Weight 39.0983
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C7H5O5S
Molecular Weight 201.177
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:02:24 GMT 2023
Edited
by admin
on Sat Dec 16 19:02:24 GMT 2023
Record UNII
NV8R6RKX3Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POTASSIUM HYDROGEN 4-SULFOBENZOATE
Systematic Name English
MONOPOTASSIUM 4-SULFOBENZOATE
Systematic Name English
NSC-4862
Code English
BENZOIC ACID, 4-SULFO-, MONOPOTASSIUM SALT
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID3063837
Created by admin on Sat Dec 16 19:02:24 GMT 2023 , Edited by admin on Sat Dec 16 19:02:24 GMT 2023
PRIMARY
PUBCHEM
517074
Created by admin on Sat Dec 16 19:02:24 GMT 2023 , Edited by admin on Sat Dec 16 19:02:24 GMT 2023
PRIMARY
NSC
4862
Created by admin on Sat Dec 16 19:02:24 GMT 2023 , Edited by admin on Sat Dec 16 19:02:24 GMT 2023
PRIMARY
CAS
5399-63-3
Created by admin on Sat Dec 16 19:02:24 GMT 2023 , Edited by admin on Sat Dec 16 19:02:24 GMT 2023
PRIMARY
ECHA (EC/EINECS)
226-435-8
Created by admin on Sat Dec 16 19:02:24 GMT 2023 , Edited by admin on Sat Dec 16 19:02:24 GMT 2023
PRIMARY
FDA UNII
NV8R6RKX3Y
Created by admin on Sat Dec 16 19:02:24 GMT 2023 , Edited by admin on Sat Dec 16 19:02:24 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE