2-(2-methylphenyl)sulfonylacetic acid

C9H10O4S — CID 60890294

IUPAC2-(2-methylphenyl)sulfonylacetic acid
SMILESCc1ccccc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H10O4S/c1-7-4-2-3-5-8(7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyNCZQAXMIGPHWON-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.85
Rot. Bonds3

About 2-(2-methylphenyl)sulfonylacetic acid

2-(2-methylphenyl)sulfonylacetic acid (PubChem CID 60890294) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfonylacetic acid
PubChem CID60890294
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-(2-methylphenyl)sulfonylacetic acid
SMILESCc1ccccc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H10O4S/c1-7-4-2-3-5-8(7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyNCZQAXMIGPHWON-UHFFFAOYSA-N
XLogP0.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(2-methylphenyl)sulfonylacetic acid (CID 60890294) is 2-(2-methylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(2-methylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(2-methylphenyl)sulfonylacetic acid is Cc1ccccc1S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(2-methylphenyl)sulfonylacetic acid?
The InChIKey is NCZQAXMIGPHWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-7-4-2-3-5-8(7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(2-methylphenyl)sulfonylacetic acid?
2-(2-methylphenyl)sulfonylacetic acid has a molecular weight of 214.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfonylacetic acid is sourced from PubChem (CID 60890294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).