3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid

C16H12FNO4S2 — CID 22034355

IUPAC3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H12FNO4S2/c1-24(21,22)11-6-7-12-13(8-11)18-14(16(19)20)15(12)23-10-4-2-9(17)3-5-10/h2-8,18H,1H3,(H,19,20)
InChIKeyTVMALVXMWNEMNL-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.56
Rot. Bonds4

About 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid

3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid (PubChem CID 22034355) has the molecular formula C16H12FNO4S2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
PubChem CID22034355
Molecular FormulaC16H12FNO4S2
Molecular Weight365.41 g/mol
Exact Mass365.02
IUPAC Name3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C16H12FNO4S2/c1-24(21,22)11-6-7-12-13(8-11)18-14(16(19)20)15(12)23-10-4-2-9(17)3-5-10/h2-8,18H,1H3,(H,19,20)
InChIKeyTVMALVXMWNEMNL-UHFFFAOYSA-N
XLogP3.56
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid (CID 22034355) is 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid is CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
The InChIKey is TVMALVXMWNEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S2/c1-24(21,22)11-6-7-12-13(8-11)18-14(16(19)20)15(12)23-10-4-2-9(17)3-5-10/h2-8,18H,1H3,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid?
3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-6-methylsulfonyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22034355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).