5-fluoro-3-methyl-1H-indole-2-sulfonic acid

C9H8FNO3S — CID 87689668

IUPAC5-fluoro-3-methyl-1H-indole-2-sulfonic acid
SMILESCc1c(S(=O)(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C9H8FNO3S/c1-5-7-4-6(10)2-3-8(7)11-9(5)15(12,13)14/h2-4,11H,1H3,(H,12,13,14)
InChIKeyOKNFQHJMEGKQFB-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.86
Rot. Bonds1

About 5-fluoro-3-methyl-1H-indole-2-sulfonic acid

5-fluoro-3-methyl-1H-indole-2-sulfonic acid (PubChem CID 87689668) has the molecular formula C9H8FNO3S and a molecular weight of 229.23 g/mol. Its IUPAC name is 5-fluoro-3-methyl-1H-indole-2-sulfonic acid.

Molecular Properties

Compound Name5-fluoro-3-methyl-1H-indole-2-sulfonic acid
PubChem CID87689668
Molecular FormulaC9H8FNO3S
Molecular Weight229.23 g/mol
Exact Mass229.02
IUPAC Name5-fluoro-3-methyl-1H-indole-2-sulfonic acid
SMILESCc1c(S(=O)(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C9H8FNO3S/c1-5-7-4-6(10)2-3-8(7)11-9(5)15(12,13)14/h2-4,11H,1H3,(H,12,13,14)
InChIKeyOKNFQHJMEGKQFB-UHFFFAOYSA-N
XLogP1.86
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-1H-indole-2-sulfonic acid?
The IUPAC name of 5-fluoro-3-methyl-1H-indole-2-sulfonic acid (CID 87689668) is 5-fluoro-3-methyl-1H-indole-2-sulfonic acid.
What is the SMILES notation for 5-fluoro-3-methyl-1H-indole-2-sulfonic acid?
The canonical SMILES for 5-fluoro-3-methyl-1H-indole-2-sulfonic acid is Cc1c(S(=O)(=O)O)[nH]c2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-1H-indole-2-sulfonic acid?
The InChIKey is OKNFQHJMEGKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3S/c1-5-7-4-6(10)2-3-8(7)11-9(5)15(12,13)14/h2-4,11H,1H3,(H,12,13,14).
What are the key properties of 5-fluoro-3-methyl-1H-indole-2-sulfonic acid?
5-fluoro-3-methyl-1H-indole-2-sulfonic acid has a molecular weight of 229.23 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-1H-indole-2-sulfonic acid is sourced from PubChem (CID 87689668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).