1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid

C15H8BrF2NO4S — CID 59596789

IUPAC1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2F)c2ccc(F)cc12
InChIInChI=1S/C15H8BrF2NO4S/c16-8-1-4-14(12(18)5-8)24(22,23)19-7-11(15(20)21)10-6-9(17)2-3-13(10)19/h1-7H,(H,20,21)
InChIKeyITKUTYPNQAOEAY-UHFFFAOYSA-N
MW416.20 g/mol
LogP3.62
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid

1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (PubChem CID 59596789) has the molecular formula C15H8BrF2NO4S and a molecular weight of 416.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
PubChem CID59596789
Molecular FormulaC15H8BrF2NO4S
Molecular Weight416.20 g/mol
Exact Mass414.93
IUPAC Name1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2F)c2ccc(F)cc12
InChIInChI=1S/C15H8BrF2NO4S/c16-8-1-4-14(12(18)5-8)24(22,23)19-7-11(15(20)21)10-6-9(17)2-3-13(10)19/h1-7H,(H,20,21)
InChIKeyITKUTYPNQAOEAY-UHFFFAOYSA-N
XLogP3.62
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (CID 59596789) is 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2F)c2ccc(F)cc12.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The InChIKey is ITKUTYPNQAOEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF2NO4S/c16-8-1-4-14(12(18)5-8)24(22,23)19-7-11(15(20)21)10-6-9(17)2-3-13(10)19/h1-7H,(H,20,21).
What are the key properties of 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid has a molecular weight of 416.20 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 59596789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).