methyl 2-(4-methylphenyl)sulfonyloxybenzoate

C15H14O5S — CID 2081947

IUPACmethyl 2-(4-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14O5S/c1-11-7-9-12(10-8-11)21(17,18)20-14-6-4-3-5-13(14)15(16)19-2/h3-10H,1-2H3
InChIKeyBHUYDZDOMFVDRA-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-(4-methylphenyl)sulfonyloxybenzoate

methyl 2-(4-methylphenyl)sulfonyloxybenzoate (PubChem CID 2081947) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxybenzoate
PubChem CID2081947
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14O5S/c1-11-7-9-12(10-8-11)21(17,18)20-14-6-4-3-5-13(14)15(16)19-2/h3-10H,1-2H3
InChIKeyBHUYDZDOMFVDRA-UHFFFAOYSA-N
XLogP2.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.55
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 2-(4-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxybenzoate (CID 2081947) is methyl 2-(4-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxybenzoate is COC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxybenzoate?
The InChIKey is BHUYDZDOMFVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-11-7-9-12(10-8-11)21(17,18)20-14-6-4-3-5-13(14)15(16)19-2/h3-10H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxybenzoate?
methyl 2-(4-methylphenyl)sulfonyloxybenzoate has a molecular weight of 306.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2081947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).