1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid

C13H10N2O10S — CID 174896802

IUPAC1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESO=C(O)C1=CN(S(=O)(=O)c2ccccc2)C(C(=O)O)(C(=O)O)C1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O10S/c16-10(17)8-6-14(26(24,25)7-4-2-1-3-5-7)13(11(18)19,12(20)21)9(8)15(22)23/h1-6,9H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyRHMXAPVOONAKJQ-UHFFFAOYSA-N
MW386.29 g/mol
LogP-0.79
Rot. Bonds6

About 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid

1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174896802) has the molecular formula C13H10N2O10S and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174896802
Molecular FormulaC13H10N2O10S
Molecular Weight386.29 g/mol
Exact Mass386.01
IUPAC Name1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESO=C(O)C1=CN(S(=O)(=O)c2ccccc2)C(C(=O)O)(C(=O)O)C1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O10S/c16-10(17)8-6-14(26(24,25)7-4-2-1-3-5-7)13(11(18)19,12(20)21)9(8)15(22)23/h1-6,9H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyRHMXAPVOONAKJQ-UHFFFAOYSA-N
XLogP-0.79
TPSA192.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174896802) is 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid is O=C(O)C1=CN(S(=O)(=O)c2ccccc2)C(C(=O)O)(C(=O)O)C1[N+](=O)[O-].
What is the InChIKey of 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is RHMXAPVOONAKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O10S/c16-10(17)8-6-14(26(24,25)7-4-2-1-3-5-7)13(11(18)19,12(20)21)9(8)15(22)23/h1-6,9H,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid?
1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 386.29 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174896802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).