1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid

C14H13NO8S — CID 174897285

IUPAC1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1C=C(C(=O)O)CC1(C(=O)O)C(=O)O
InChIInChI=1S/C14H13NO8S/c1-8-4-2-3-5-10(8)24(22,23)15-7-9(11(16)17)6-14(15,12(18)19)13(20)21/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyHDEJUFLGVFCWIP-UHFFFAOYSA-N
MW355.32 g/mol
LogP0.27
Rot. Bonds5

About 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid

1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174897285) has the molecular formula C14H13NO8S and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174897285
Molecular FormulaC14H13NO8S
Molecular Weight355.32 g/mol
Exact Mass355.04
IUPAC Name1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1C=C(C(=O)O)CC1(C(=O)O)C(=O)O
InChIInChI=1S/C14H13NO8S/c1-8-4-2-3-5-10(8)24(22,23)15-7-9(11(16)17)6-14(15,12(18)19)13(20)21/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyHDEJUFLGVFCWIP-UHFFFAOYSA-N
XLogP0.27
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174897285) is 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccccc1S(=O)(=O)N1C=C(C(=O)O)CC1(C(=O)O)C(=O)O.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is HDEJUFLGVFCWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO8S/c1-8-4-2-3-5-10(8)24(22,23)15-7-9(11(16)17)6-14(15,12(18)19)13(20)21/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174897285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).