4-(1-hydroxyethyl)-2-nitro-3-sulfanyl-benzoic acid

Systemtic Name: 4-(1-hydroxyethyl)-2-nitro-3-sulfanyl-benzoic acid Openeye Name: 4-(1-hydroxyethyl)-2-nitro-3-sulfanyl-benzoic acid CAS Name: 4-(1-hydroxyethyl)-3-mercapto-2-nitrobenzoic acid IUPAC Name: 4-(1-hydroxyethyl)-2-nitro-3-sulfanylbenzoic acid Traditional Name: 4-(1-hydroxyethyl)-3-mercapto-2-nitro-benzoic acid Formula: C9H9NO5S MolecularWeight: 243.23646

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H9NO5S/c1-4(11)5-2-3-6(9(12)13)7(8(5)16)10(14)15/h2-4,11,16H,1H3,(H,12,13)