methyl 4-(benzenesulfonyloxy)benzoate

C14H12O5S — CID 2901982

IUPACmethyl 4-(benzenesulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O5S/c1-18-14(15)11-7-9-12(10-8-11)19-20(16,17)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyJLAFNTFSKHGIAG-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.24
Rot. Bonds4

About methyl 4-(benzenesulfonyloxy)benzoate

methyl 4-(benzenesulfonyloxy)benzoate (PubChem CID 2901982) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyloxy)benzoate
PubChem CID2901982
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Namemethyl 4-(benzenesulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O5S/c1-18-14(15)11-7-9-12(10-8-11)19-20(16,17)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyJLAFNTFSKHGIAG-UHFFFAOYSA-N
XLogP2.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.24
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-(benzenesulfonyloxy)benzoate?
The IUPAC name of methyl 4-(benzenesulfonyloxy)benzoate (CID 2901982) is methyl 4-(benzenesulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-(benzenesulfonyloxy)benzoate?
The canonical SMILES for methyl 4-(benzenesulfonyloxy)benzoate is COC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(benzenesulfonyloxy)benzoate?
The InChIKey is JLAFNTFSKHGIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-18-14(15)11-7-9-12(10-8-11)19-20(16,17)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of methyl 4-(benzenesulfonyloxy)benzoate?
methyl 4-(benzenesulfonyloxy)benzoate has a molecular weight of 292.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyloxy)benzoate is sourced from PubChem (CID 2901982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).