CAS Registry Number: 89380-77-8

Name:

2-​Thiophenecarboxylic acid, 3-​hydroxy-​5-​nitro-​, methyl ester
Methyl 3-​hydroxy-​5-​nitro-​2-​thiophenecarboxylate 

Chemical Formula: C6H5NO5S
Exact Mass: 202.99
Molecular Weight: 203.17
m/z: 202.99 (100.0%), 203.99 (7.8%), 204.98 (4.5%), 204.99 (1.1%)
Elemental Analysis: C, 35.47; H, 2.48; N, 6.89; O, 39.37; S, 15.78

InChI: InChI=1S/C6H5NO5S/c1-12-6(9)5-3(8)2-4(13-5)7(10)11/h2,8H,1H3
InChIKey: CJHDSFKNSOHWCK-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=C(C=C(S1)[N+](=O)[O-])O

Specification

98%

1. (1) Fiesselmann, Hans; DE 1137445 1962 CAPLUS
2. (2) Solanki, Savade; Journal of Medicinal Chemistry 2011, V54(6), P1626-1639 CAPLUS