6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid

C11H13NO4S — CID 129149506

IUPAC6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid
SMILESCC(=O)c1cc2c(c(S(=O)(=O)O)c1)CN(C)C2
InChIInChI=1S/C11H13NO4S/c1-7(13)8-3-9-5-12(2)6-10(9)11(4-8)17(14,15)16/h3-4H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyFRIMNDLJSCUIEU-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.08
Rot. Bonds2

About 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid

6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid (PubChem CID 129149506) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid.

Molecular Properties

Compound Name6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid
PubChem CID129149506
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid
SMILESCC(=O)c1cc2c(c(S(=O)(=O)O)c1)CN(C)C2
InChIInChI=1S/C11H13NO4S/c1-7(13)8-3-9-5-12(2)6-10(9)11(4-8)17(14,15)16/h3-4H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyFRIMNDLJSCUIEU-UHFFFAOYSA-N
XLogP1.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid?
The IUPAC name of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid (CID 129149506) is 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid.
What is the SMILES notation for 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid?
The canonical SMILES for 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid is CC(=O)c1cc2c(c(S(=O)(=O)O)c1)CN(C)C2.
What is the InChIKey of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid?
The InChIKey is FRIMNDLJSCUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7(13)8-3-9-5-12(2)6-10(9)11(4-8)17(14,15)16/h3-4H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid?
6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid is sourced from PubChem (CID 129149506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).