3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid

C16H12ClNO4S — CID 20888254

IUPAC3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H12ClNO4S/c1-18-13-5-3-2-4-12(13)15(14(18)16(19)20)23(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3,(H,19,20)
InChIKeyXPIOGDMQRQJSPX-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.36
Rot. Bonds3

About 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid

3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid (PubChem CID 20888254) has the molecular formula C16H12ClNO4S and a molecular weight of 349.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid
PubChem CID20888254
Molecular FormulaC16H12ClNO4S
Molecular Weight349.80 g/mol
Exact Mass349.02
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C16H12ClNO4S/c1-18-13-5-3-2-4-12(13)15(14(18)16(19)20)23(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3,(H,19,20)
InChIKeyXPIOGDMQRQJSPX-UHFFFAOYSA-N
XLogP3.36
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid (CID 20888254) is 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid?
The InChIKey is XPIOGDMQRQJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S/c1-18-13-5-3-2-4-12(13)15(14(18)16(19)20)23(21,22)11-8-6-10(17)7-9-11/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid?
3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid has a molecular weight of 349.80 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 20888254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).