methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate

C19H16O5S — CID 11013717

IUPACmethyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1
InChIInChI=1S/C19H16O5S/c1-13-7-9-16(10-8-13)25(21,22)24-18-12-15(19(20)23-2)11-14-5-3-4-6-17(14)18/h3-12H,1-2H3
InChIKeyAXABHYCYYRWGIS-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.70
Rot. Bonds4

About methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate

methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate (PubChem CID 11013717) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
PubChem CID11013717
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Namemethyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1
InChIInChI=1S/C19H16O5S/c1-13-7-9-16(10-8-13)25(21,22)24-18-12-15(19(20)23-2)11-14-5-3-4-6-17(14)18/h3-12H,1-2H3
InChIKeyAXABHYCYYRWGIS-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate (CID 11013717) is methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate is COC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate?
The InChIKey is AXABHYCYYRWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-13-7-9-16(10-8-13)25(21,22)24-18-12-15(19(20)23-2)11-14-5-3-4-6-17(14)18/h3-12H,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate?
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 11013717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).