5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid

C24H18FNO8S — CID 174786348

IUPAC5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc4ccccc4c3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H18FNO8S/c1-13-6-10-17(11-7-13)35(33,34)26-20(25)18(21(27)28)19(24(26,22(29)30)23(31)32)16-9-8-14-4-2-3-5-15(14)12-16/h2-12,19H,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyOHZABCDVWNWTNZ-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.11
Rot. Bonds6

About 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid

5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174786348) has the molecular formula C24H18FNO8S and a molecular weight of 499.47 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174786348
Molecular FormulaC24H18FNO8S
Molecular Weight499.47 g/mol
Exact Mass499.07
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc4ccccc4c3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H18FNO8S/c1-13-6-10-17(11-7-13)35(33,34)26-20(25)18(21(27)28)19(24(26,22(29)30)23(31)32)16-9-8-14-4-2-3-5-15(14)12-16/h2-12,19H,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyOHZABCDVWNWTNZ-UHFFFAOYSA-N
XLogP3.11
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174786348) is 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc4ccccc4c3)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is OHZABCDVWNWTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO8S/c1-13-6-10-17(11-7-13)35(33,34)26-20(25)18(21(27)28)19(24(26,22(29)30)23(31)32)16-9-8-14-4-2-3-5-15(14)12-16/h2-12,19H,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid?
5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 499.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174786348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).