5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid

C16H21NO6S — CID 146473623

IUPAC5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)O
InChIInChI=1S/C16H21NO6S/c1-5-24(21,22)11-6-7-12-10(8-11)9-17(13(12)14(18)19)15(20)23-16(2,3)4/h6-8,13H,5,9H2,1-4H3,(H,18,19)
InChIKeyHSWVNBYAIMHPHJ-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.36
Rot. Bonds3

About 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid

5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 146473623) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID146473623
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)O
InChIInChI=1S/C16H21NO6S/c1-5-24(21,22)11-6-7-12-10(8-11)9-17(13(12)14(18)19)15(20)23-16(2,3)4/h6-8,13H,5,9H2,1-4H3,(H,18,19)
InChIKeyHSWVNBYAIMHPHJ-UHFFFAOYSA-N
XLogP2.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 146473623) is 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid is CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)O.
What is the InChIKey of 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is HSWVNBYAIMHPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-5-24(21,22)11-6-7-12-10(8-11)9-17(13(12)14(18)19)15(20)23-16(2,3)4/h6-8,13H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 146473623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).