3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid

C15H13NO4S — CID 651438

IUPAC3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C15H13NO4S/c17-15(18)11-6-3-7-14(8-11)21(19,20)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKeyPMISBRGEZDFBQM-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.09
Rot. Bonds3

About 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid

3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid (PubChem CID 651438) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid
PubChem CID651438
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C15H13NO4S/c17-15(18)11-6-3-7-14(8-11)21(19,20)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
InChIKeyPMISBRGEZDFBQM-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid?
The IUPAC name of 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid (CID 651438) is 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2Cc3ccccc3C2)c1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid?
The InChIKey is PMISBRGEZDFBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)11-6-3-7-14(8-11)21(19,20)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18).
What are the key properties of 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid?
3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-ylsulfonyl)benzoic acid is sourced from PubChem (CID 651438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).