4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid

C18H16O9S — CID 174480719

IUPAC4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1cc(C)c(C(=O)O)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)O
InChIInChI=1S/C18H16O9S/c1-9-4-6-11(7-5-9)28(24,25)27-15-13(16(19)20)10(2)8-12(18(23)26-3)14(15)17(21)22/h4-8H,1-3H3,(H,19,20)(H,21,22)
InChIKeyKVNWYMSCNKUDOP-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.25
Rot. Bonds6

About 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid

4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid (PubChem CID 174480719) has the molecular formula C18H16O9S and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
PubChem CID174480719
Molecular FormulaC18H16O9S
Molecular Weight408.38 g/mol
Exact Mass408.05
IUPAC Name4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1cc(C)c(C(=O)O)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)O
InChIInChI=1S/C18H16O9S/c1-9-4-6-11(7-5-9)28(24,25)27-15-13(16(19)20)10(2)8-12(18(23)26-3)14(15)17(21)22/h4-8H,1-3H3,(H,19,20)(H,21,22)
InChIKeyKVNWYMSCNKUDOP-UHFFFAOYSA-N
XLogP2.25
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
CID 14548452
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid
CID 174843516

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid (CID 174480719) is 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid is COC(=O)c1cc(C)c(C(=O)O)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)O.
What is the InChIKey of 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid?
The InChIKey is KVNWYMSCNKUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O9S/c1-9-4-6-11(7-5-9)28(24,25)27-15-13(16(19)20)10(2)8-12(18(23)26-3)14(15)17(21)22/h4-8H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid?
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid has a molecular weight of 408.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174480719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).