3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid

C13H18O4S — CID 62543115

IUPAC3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid
SMILESCc1cc(C)c(CS(=O)(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C13H18O4S/c1-9-6-10(2)12(11(3)7-9)8-18(16,17)5-4-13(14)15/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyFTCLIWUPAQZLGZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.00
Rot. Bonds5

About 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid

3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid (PubChem CID 62543115) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid
PubChem CID62543115
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid
SMILESCc1cc(C)c(CS(=O)(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C13H18O4S/c1-9-6-10(2)12(11(3)7-9)8-18(16,17)5-4-13(14)15/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyFTCLIWUPAQZLGZ-UHFFFAOYSA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid (CID 62543115) is 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid is Cc1cc(C)c(CS(=O)(=O)CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid?
The InChIKey is FTCLIWUPAQZLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-6-10(2)12(11(3)7-9)8-18(16,17)5-4-13(14)15/h6-7H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid?
3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 62543115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).