3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid

C12H13NO4S — CID 64915535

IUPAC3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cc1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-9(12(14)15)7-18(16,17)8-11-5-3-2-4-10(11)6-13/h2-5,9H,7-8H2,1H3,(H,14,15)
InChIKeyLPRKWLFFJBASBM-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.19
Rot. Bonds5

About 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid

3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 64915535) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID64915535
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cc1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-9(12(14)15)7-18(16,17)8-11-5-3-2-4-10(11)6-13/h2-5,9H,7-8H2,1H3,(H,14,15)
InChIKeyLPRKWLFFJBASBM-UHFFFAOYSA-N
XLogP1.19
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid (CID 64915535) is 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid is CC(CS(=O)(=O)Cc1ccccc1C#N)C(=O)O.
What is the InChIKey of 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is LPRKWLFFJBASBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9(12(14)15)7-18(16,17)8-11-5-3-2-4-10(11)6-13/h2-5,9H,7-8H2,1H3,(H,14,15).
What are the key properties of 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid?
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 64915535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).