CAS Registry Number: 106058-86-0

Name:

1H-​Pyrrole-​3-​carboxylic acid, 1-​[(4-​methylphenyl)​sulfonyl]​-
1-​(Toluene-​4-​sulfonyl)​-​1H-​pyrrole-​3-​carboxylic acid; 1-​[(4-​Methylphenyl)​sulfonyl]​-​1H-​pyrrole-​3-​carboxylic acid 

Chemical Formula: C12H11NO4S
Exact Mass: 265.04
Molecular Weight: 265.29
m/z: 265.04 (100.0%), 266.04 (14.1%), 267.04 (4.7%), 267.05 (1.6%)
Elemental Analysis: C, 54.33; H, 4.18; N, 5.28; O, 24.12; S, 12.09

InChI: InChI=1S/C12H11NO4S/c1-9-2-4-11(5-3-9)18(16,17)13-7-6-10(8-13)12(14)15/h2-8H,1H3,(H,14,15)
InChIKey: UYHPMGMXSFLPOF-UHFFFAOYSA-N
Canonical SMILES : CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)O

Specification

98%

1. (1) Cativiela, Carlos; Organic Preparations and Procedures International 1986, V18(4), P283-5 CAPLUS
2. (2) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
3. (3) Zhu, Jie-Wen; Heterocycles 2003, V60(10), P2315-2321 CAPLUS