3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

C13H18O5S — CID 117461944

IUPAC3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(S(C)(=O)=O)c(CC(C)(C)C(=O)O)cc1O
InChIInChI=1S/C13H18O5S/c1-8-5-11(19(4,17)18)9(6-10(8)14)7-13(2,3)12(15)16/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyIFJBGYCLKAGSTO-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.76
Rot. Bonds4

About 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117461944) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117461944
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(S(C)(=O)=O)c(CC(C)(C)C(=O)O)cc1O
InChIInChI=1S/C13H18O5S/c1-8-5-11(19(4,17)18)9(6-10(8)14)7-13(2,3)12(15)16/h5-6,14H,7H2,1-4H3,(H,15,16)
InChIKeyIFJBGYCLKAGSTO-UHFFFAOYSA-N
XLogP1.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
CID 117429237
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
2-methyl-5-methylsulfonylbenzene-1,4-diol
CID 10867377
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3-(2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461941
5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
CID 117379062
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (CID 117461944) is 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is Cc1cc(S(C)(=O)=O)c(CC(C)(C)C(=O)O)cc1O.
What is the InChIKey of 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is IFJBGYCLKAGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-8-5-11(19(4,17)18)9(6-10(8)14)7-13(2,3)12(15)16/h5-6,14H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117461944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).