2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid

C16H15NO4S — CID 12967767

IUPAC2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C2C(=O)O)cc1
InChIInChI=1S/C16H15NO4S/c1-11-6-8-13(9-7-11)22(20,21)17-10-12-4-2-3-5-14(12)15(17)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyVDFDKJGIJKDMOL-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.33
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid

2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 12967767) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID12967767
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C2C(=O)O)cc1
InChIInChI=1S/C16H15NO4S/c1-11-6-8-13(9-7-11)22(20,21)17-10-12-4-2-3-5-14(12)15(17)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChIKeyVDFDKJGIJKDMOL-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid (CID 12967767) is 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is VDFDKJGIJKDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-6-8-13(9-7-11)22(20,21)17-10-12-4-2-3-5-14(12)15(17)16(18)19/h2-9,15H,10H2,1H3,(H,18,19).
What are the key properties of 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 12967767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).