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

C16H11BrFNO4S — CID 59596738

IUPAC1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESCc1cc(Br)ccc1S(=O)(=O)n1cc(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C16H11BrFNO4S/c1-9-6-10(17)2-5-15(9)24(22,23)19-8-13(16(20)21)12-7-11(18)3-4-14(12)19/h2-8H,1H3,(H,20,21)
InChIKeyUDAYIBUVCOPAGK-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.79
Rot. Bonds3

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

1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (PubChem CID 59596738) has the molecular formula C16H11BrFNO4S and a molecular weight of 412.24 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
PubChem CID59596738
Molecular FormulaC16H11BrFNO4S
Molecular Weight412.24 g/mol
Exact Mass410.96
IUPAC Name1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid
SMILESCc1cc(Br)ccc1S(=O)(=O)n1cc(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C16H11BrFNO4S/c1-9-6-10(17)2-5-15(9)24(22,23)19-8-13(16(20)21)12-7-11(18)3-4-14(12)19/h2-8H,1H3,(H,20,21)
InChIKeyUDAYIBUVCOPAGK-UHFFFAOYSA-N
XLogP3.79
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.79
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-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid (CID 59596738) is 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is Cc1cc(Br)ccc1S(=O)(=O)n1cc(C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
The InChIKey is UDAYIBUVCOPAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO4S/c1-9-6-10(17)2-5-15(9)24(22,23)19-8-13(16(20)21)12-7-11(18)3-4-14(12)19/h2-8H,1H3,(H,20,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid?
1-(4-bromo-2-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid has a molecular weight of 412.24 g/mol, XLogP of 3.79, 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-methylphenyl)sulfonyl-5-fluoroindole-3-carboxylic acid is sourced from PubChem (CID 59596738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).