1-(4-methylphenyl)sulfonylindole-2-carboxylic acid

C16H13NO4S — CID 19047802

IUPAC1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C16H13NO4S/c1-11-6-8-13(9-7-11)22(20,21)17-14-5-3-2-4-12(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19)
InChIKeyUAPFGMXLHOTZFG-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.88
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid

1-(4-methylphenyl)sulfonylindole-2-carboxylic acid (PubChem CID 19047802) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
PubChem CID19047802
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C16H13NO4S/c1-11-6-8-13(9-7-11)22(20,21)17-14-5-3-2-4-12(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19)
InChIKeyUAPFGMXLHOTZFG-UHFFFAOYSA-N
XLogP2.88
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid (CID 19047802) is 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2c(C(=O)O)cc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The InChIKey is UAPFGMXLHOTZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-11-6-8-13(9-7-11)22(20,21)17-14-5-3-2-4-12(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19).
What are the key properties of 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
1-(4-methylphenyl)sulfonylindole-2-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylindole-2-carboxylic acid is sourced from PubChem (CID 19047802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).