3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid

C24H17ClO4S — CID 22107174

IUPAC3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2c(C(=O)O)c3cccccc-3c2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H17ClO4S/c1-30(28,29)18-12-10-15(11-13-18)22-21(16-6-5-7-17(25)14-16)19-8-3-2-4-9-20(19)23(22)24(26)27/h2-14H,1H3,(H,26,27)
InChIKeyGNUJGSOTVAMPIL-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.88
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid

3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid (PubChem CID 22107174) has the molecular formula C24H17ClO4S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid
PubChem CID22107174
Molecular FormulaC24H17ClO4S
Molecular Weight436.92 g/mol
Exact Mass436.05
IUPAC Name3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2c(C(=O)O)c3cccccc-3c2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H17ClO4S/c1-30(28,29)18-12-10-15(11-13-18)22-21(16-6-5-7-17(25)14-16)19-8-3-2-4-9-20(19)23(22)24(26)27/h2-14H,1H3,(H,26,27)
InChIKeyGNUJGSOTVAMPIL-UHFFFAOYSA-N
XLogP5.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid (CID 22107174) is 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2c(C(=O)O)c3cccccc-3c2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid?
The InChIKey is GNUJGSOTVAMPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO4S/c1-30(28,29)18-12-10-15(11-13-18)22-21(16-6-5-7-17(25)14-16)19-8-3-2-4-9-20(19)23(22)24(26)27/h2-14H,1H3,(H,26,27).
What are the key properties of 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid?
3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid has a molecular weight of 436.92 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid is sourced from PubChem (CID 22107174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).