2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid

C15H15NO5S — CID 166289318

IUPAC2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2Cc3cccc(C(=O)O)c3C2)o1
InChIInChI=1S/C15H15NO5S/c1-2-11-6-7-14(21-11)22(19,20)16-8-10-4-3-5-12(15(17)18)13(10)9-16/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyONTGZPMZIWGYLT-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.24
Rot. Bonds4

About 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid

2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid (PubChem CID 166289318) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid
PubChem CID166289318
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2Cc3cccc(C(=O)O)c3C2)o1
InChIInChI=1S/C15H15NO5S/c1-2-11-6-7-14(21-11)22(19,20)16-8-10-4-3-5-12(15(17)18)13(10)9-16/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyONTGZPMZIWGYLT-UHFFFAOYSA-N
XLogP2.24
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid (CID 166289318) is 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid is CCc1ccc(S(=O)(=O)N2Cc3cccc(C(=O)O)c3C2)o1.
What is the InChIKey of 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid?
The InChIKey is ONTGZPMZIWGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-2-11-6-7-14(21-11)22(19,20)16-8-10-4-3-5-12(15(17)18)13(10)9-16/h3-7H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid?
2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 166289318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).