5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid

C16H12FNO4S — CID 59596798

IUPAC5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C16H12FNO4S/c1-10-2-5-12(6-3-10)23(21,22)18-9-14(16(19)20)13-8-11(17)4-7-15(13)18/h2-9H,1H3,(H,19,20)
InChIKeyWDXWSEHHMQUOTF-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.02
Rot. Bonds3

About 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid

5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid (PubChem CID 59596798) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid
PubChem CID59596798
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C16H12FNO4S/c1-10-2-5-12(6-3-10)23(21,22)18-9-14(16(19)20)13-8-11(17)4-7-15(13)18/h2-9H,1H3,(H,19,20)
InChIKeyWDXWSEHHMQUOTF-UHFFFAOYSA-N
XLogP3.02
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid (CID 59596798) is 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid?
The InChIKey is WDXWSEHHMQUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-10-2-5-12(6-3-10)23(21,22)18-9-14(16(19)20)13-8-11(17)4-7-15(13)18/h2-9H,1H3,(H,19,20).
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid?
5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carboxylic acid is sourced from PubChem (CID 59596798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).