1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid

C15H9BrFNO4S — CID 59596779

IUPAC1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2c(F)cccc12
InChIInChI=1S/C15H9BrFNO4S/c16-9-4-6-10(7-5-9)23(21,22)18-8-12(15(19)20)11-2-1-3-13(17)14(11)18/h1-8H,(H,19,20)
InChIKeyOWSSANPEADPVKD-UHFFFAOYSA-N
MW398.21 g/mol
LogP3.48
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid

1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid (PubChem CID 59596779) has the molecular formula C15H9BrFNO4S and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid
PubChem CID59596779
Molecular FormulaC15H9BrFNO4S
Molecular Weight398.21 g/mol
Exact Mass396.94
IUPAC Name1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2c(F)cccc12
InChIInChI=1S/C15H9BrFNO4S/c16-9-4-6-10(7-5-9)23(21,22)18-8-12(15(19)20)11-2-1-3-13(17)14(11)18/h1-8H,(H,19,20)
InChIKeyOWSSANPEADPVKD-UHFFFAOYSA-N
XLogP3.48
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid (CID 59596779) is 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid is O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2c(F)cccc12.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid?
The InChIKey is OWSSANPEADPVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO4S/c16-9-4-6-10(7-5-9)23(21,22)18-8-12(15(19)20)11-2-1-3-13(17)14(11)18/h1-8H,(H,19,20).
What are the key properties of 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid?
1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid has a molecular weight of 398.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-7-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 59596779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).