2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid

C12H16O4S — CID 82159791

IUPAC2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid
SMILESCc1ccc(CCS(=O)(=O)CC(=O)O)c(C)c1
InChIInChI=1S/C12H16O4S/c1-9-3-4-11(10(2)7-9)5-6-17(15,16)8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyLIYLRBZKHBHWTH-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.35
Rot. Bonds5

About 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid

2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid (PubChem CID 82159791) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid
PubChem CID82159791
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid
SMILESCc1ccc(CCS(=O)(=O)CC(=O)O)c(C)c1
InChIInChI=1S/C12H16O4S/c1-9-3-4-11(10(2)7-9)5-6-17(15,16)8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyLIYLRBZKHBHWTH-UHFFFAOYSA-N
XLogP1.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
4-[(2,4-dimethylphenyl)methyl-methylsulfamoyl]butanoic acid
CID 43362073
1-amino-4-(2,4-dimethylphenyl)butan-2-one
CID 82281462
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
N-[2-(2,4-dimethylphenyl)ethyl]ethanesulfonamide
CID 47429985
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
2-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64638048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid (CID 82159791) is 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid is Cc1ccc(CCS(=O)(=O)CC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid?
The InChIKey is LIYLRBZKHBHWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-3-4-11(10(2)7-9)5-6-17(15,16)8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid?
2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid has a molecular weight of 256.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)ethylsulfonyl]acetic acid is sourced from PubChem (CID 82159791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).