2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid

C17H16O6S — CID 23547442

IUPAC2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(C)cc(C(=O)C(=O)O)cc2C)cc1
InChIInChI=1S/C17H16O6S/c1-10-4-6-14(7-5-10)24(21,22)23-16-11(2)8-13(9-12(16)3)15(18)17(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyGKGHSXDANOMJEV-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.65
Rot. Bonds5

About 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid

2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid (PubChem CID 23547442) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
PubChem CID23547442
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
SMILESCc1ccc(S(=O)(=O)Oc2c(C)cc(C(=O)C(=O)O)cc2C)cc1
InChIInChI=1S/C17H16O6S/c1-10-4-6-14(7-5-10)24(21,22)23-16-11(2)8-13(9-12(16)3)15(18)17(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyGKGHSXDANOMJEV-UHFFFAOYSA-N
XLogP2.65
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35297587
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117434845
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid (CID 23547442) is 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid is Cc1ccc(S(=O)(=O)Oc2c(C)cc(C(=O)C(=O)O)cc2C)cc1.
What is the InChIKey of 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid?
The InChIKey is GKGHSXDANOMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-10-4-6-14(7-5-10)24(21,22)23-16-11(2)8-13(9-12(16)3)15(18)17(19)20/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid?
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid has a molecular weight of 348.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 23547442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).