1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid

C13H12N2O5S — CID 129205123

IUPAC1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc2c(C#N)n(C(=O)O)cc2c1
InChIInChI=1S/C13H12N2O5S/c1-20-4-5-21(18,19)10-2-3-11-9(6-10)8-15(13(16)17)12(11)7-14/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyVDWMCIPZFSORLY-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.46
Rot. Bonds4

About 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid

1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid (PubChem CID 129205123) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid
PubChem CID129205123
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc2c(C#N)n(C(=O)O)cc2c1
InChIInChI=1S/C13H12N2O5S/c1-20-4-5-21(18,19)10-2-3-11-9(6-10)8-15(13(16)17)12(11)7-14/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyVDWMCIPZFSORLY-UHFFFAOYSA-N
XLogP1.46
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid?
The IUPAC name of 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid (CID 129205123) is 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid.
What is the SMILES notation for 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid?
The canonical SMILES for 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid is COCCS(=O)(=O)c1ccc2c(C#N)n(C(=O)O)cc2c1.
What is the InChIKey of 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid?
The InChIKey is VDWMCIPZFSORLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-4-5-21(18,19)10-2-3-11-9(6-10)8-15(13(16)17)12(11)7-14/h2-3,6,8H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid?
1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylic acid is sourced from PubChem (CID 129205123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).