1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid

C17H14FNO4S — CID 59596786

IUPAC1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C17H14FNO4S/c1-2-11-3-6-13(7-4-11)24(22,23)19-10-15(17(20)21)14-9-12(18)5-8-16(14)19/h3-10H,2H2,1H3,(H,20,21)
InChIKeyAYAHGXXMGZQSLO-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.28
Rot. Bonds4

About 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid

1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (PubChem CID 59596786) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
PubChem CID59596786
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C17H14FNO4S/c1-2-11-3-6-13(7-4-11)24(22,23)19-10-15(17(20)21)14-9-12(18)5-8-16(14)19/h3-10H,2H2,1H3,(H,20,21)
InChIKeyAYAHGXXMGZQSLO-UHFFFAOYSA-N
XLogP3.28
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (CID 59596786) is 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is CCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The InChIKey is AYAHGXXMGZQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-2-11-3-6-13(7-4-11)24(22,23)19-10-15(17(20)21)14-9-12(18)5-8-16(14)19/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 59596786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).