5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

C10H11NO4S — CID 91928411

IUPAC5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2C(=O)O
InChIInChI=1S/C10H11NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-11-9(8)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)
InChIKeyBAPXNVOUCFRNSO-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.32
Rot. Bonds2

About 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 91928411) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID91928411
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2C(=O)O
InChIInChI=1S/C10H11NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-11-9(8)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)
InChIKeyBAPXNVOUCFRNSO-UHFFFAOYSA-N
XLogP0.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 91928411) is 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is CS(=O)(=O)c1ccc2c(c1)CNC2C(=O)O.
What is the InChIKey of 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is BAPXNVOUCFRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-11-9(8)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13).
What are the key properties of 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 91928411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).