1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid

C15H10FN5O6S — CID 69141817

IUPAC1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H10FN5O6S/c16-9-1-3-10(4-2-9)28(26,27)21-7-8(15(24)25)5-11(21)12(22)6-13(23)14-17-19-20-18-14/h1-7,23H,(H,24,25)(H,17,18,19,20)
InChIKeyWEIQEZWVCHGXIF-UHFFFAOYSA-N
MW407.34 g/mol
LogP0.86
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid

1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid (PubChem CID 69141817) has the molecular formula C15H10FN5O6S and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
PubChem CID69141817
Molecular FormulaC15H10FN5O6S
Molecular Weight407.34 g/mol
Exact Mass407.03
IUPAC Name1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H10FN5O6S/c16-9-1-3-10(4-2-9)28(26,27)21-7-8(15(24)25)5-11(21)12(22)6-13(23)14-17-19-20-18-14/h1-7,23H,(H,24,25)(H,17,18,19,20)
InChIKeyWEIQEZWVCHGXIF-UHFFFAOYSA-N
XLogP0.86
TPSA168.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid (CID 69141817) is 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid is O=C(O)c1cc(C(=O)C=C(O)c2nn[nH]n2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
The InChIKey is WEIQEZWVCHGXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5O6S/c16-9-1-3-10(4-2-9)28(26,27)21-7-8(15(24)25)5-11(21)12(22)6-13(23)14-17-19-20-18-14/h1-7,23H,(H,24,25)(H,17,18,19,20).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid?
1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid has a molecular weight of 407.34 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69141817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).