2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid

C24H19NO6S — CID 129205165

IUPAC2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC1c3ccccc3-c3ccccc31)C2C(=O)O
InChIInChI=1S/C24H19NO6S/c1-32(29,30)15-10-11-16-14(12-15)13-25(21(16)23(26)27)24(28)31-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,21-22H,13H2,1H3,(H,26,27)
InChIKeyNUMHIXFPSRHTJN-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.94
Rot. Bonds3

About 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid

2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 129205165) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID129205165
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC1c3ccccc3-c3ccccc31)C2C(=O)O
InChIInChI=1S/C24H19NO6S/c1-32(29,30)15-10-11-16-14(12-15)13-25(21(16)23(26)27)24(28)31-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,21-22H,13H2,1H3,(H,26,27)
InChIKeyNUMHIXFPSRHTJN-UHFFFAOYSA-N
XLogP3.94
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid (CID 129205165) is 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC1c3ccccc3-c3ccccc31)C2C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is NUMHIXFPSRHTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-32(29,30)15-10-11-16-14(12-15)13-25(21(16)23(26)27)24(28)31-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,21-22H,13H2,1H3,(H,26,27).
What are the key properties of 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid?
2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 449.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-yloxycarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 129205165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).