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

Details

Stereochemistry ABSOLUTE
Molecular Formula C16H19O7PS
Molecular Weight 386.357
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (αS)-3-Phenoxy-α-phosphonobenzenebutanesulfonic acid

SMILES

OP(O)(=O)[C@H](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)S(O)(=O)=O

InChI

InChIKey=RCGCZPXSRLLKCK-INIZCTEOSA-N
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m0/s1

HIDE SMILES / InChI

Molecular Formula C16H19O7PS
Molecular Weight 386.357
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:34:13 GMT 2023
Edited
by admin
on Sat Dec 16 19:34:13 GMT 2023
Record UNII
V2P45PRJ5Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(αS)-3-Phenoxy-α-phosphonobenzenebutanesulfonic acid
Systematic Name English
Benzenebutanesulfonic acid, 3-phenoxy-α-phosphono-, (αS)-
Systematic Name English
Code System Code Type Description
PUBCHEM
153978
Created by admin on Sat Dec 16 19:34:13 GMT 2023 , Edited by admin on Sat Dec 16 19:34:13 GMT 2023
PRIMARY
CAS
157126-18-6
Created by admin on Sat Dec 16 19:34:13 GMT 2023 , Edited by admin on Sat Dec 16 19:34:13 GMT 2023
PRIMARY
FDA UNII
V2P45PRJ5Z
Created by admin on Sat Dec 16 19:34:13 GMT 2023 , Edited by admin on Sat Dec 16 19:34:13 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT