2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid

C13H18O4S — CID 81229221

IUPAC2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCc1ccc(C)c(CS(=O)(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18O4S/c1-9-5-6-10(2)11(7-9)8-18(16,17)13(3,4)12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyBLEOLFKATOUSQA-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.08
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid

2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 81229221) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID81229221
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCc1ccc(C)c(CS(=O)(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18O4S/c1-9-5-6-10(2)11(7-9)8-18(16,17)13(3,4)12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyBLEOLFKATOUSQA-UHFFFAOYSA-N
XLogP2.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65261589
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2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate
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2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
CID 91079290
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 94208367
2-[(2,5-dimethylphenyl)methylsulfinyl]acetic acid
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methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
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2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid (CID 81229221) is 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid is Cc1ccc(C)c(CS(=O)(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is BLEOLFKATOUSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-5-6-10(2)11(7-9)8-18(16,17)13(3,4)12(14)15/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid?
2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).