5-fluoro-1-methylsulfonylindole-3-carboxylic acid

C10H8FNO4S — CID 90030984

IUPAC5-fluoro-1-methylsulfonylindole-3-carboxylic acid
SMILESCS(=O)(=O)n1cc(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C10H8FNO4S/c1-17(15,16)12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14)
InChIKeyYXGMYZWVYZNANP-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.29
Rot. Bonds2

About 5-fluoro-1-methylsulfonylindole-3-carboxylic acid

5-fluoro-1-methylsulfonylindole-3-carboxylic acid (PubChem CID 90030984) has the molecular formula C10H8FNO4S and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-fluoro-1-methylsulfonylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-methylsulfonylindole-3-carboxylic acid
PubChem CID90030984
Molecular FormulaC10H8FNO4S
Molecular Weight257.24 g/mol
Exact Mass257.02
IUPAC Name5-fluoro-1-methylsulfonylindole-3-carboxylic acid
SMILESCS(=O)(=O)n1cc(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C10H8FNO4S/c1-17(15,16)12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14)
InChIKeyYXGMYZWVYZNANP-UHFFFAOYSA-N
XLogP1.29
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methylsulfonylindole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-methylsulfonylindole-3-carboxylic acid (CID 90030984) is 5-fluoro-1-methylsulfonylindole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-methylsulfonylindole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-methylsulfonylindole-3-carboxylic acid is CS(=O)(=O)n1cc(C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-methylsulfonylindole-3-carboxylic acid?
The InChIKey is YXGMYZWVYZNANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4S/c1-17(15,16)12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14).
What are the key properties of 5-fluoro-1-methylsulfonylindole-3-carboxylic acid?
5-fluoro-1-methylsulfonylindole-3-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methylsulfonylindole-3-carboxylic acid is sourced from PubChem (CID 90030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).