methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate

C14H12O6S — CID 102494927

IUPACmethyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3
InChIKeyQOIBXXHHWIWXTA-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate

methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate (PubChem CID 102494927) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate
PubChem CID102494927
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Namemethyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3
InChIKeyQOIBXXHHWIWXTA-UHFFFAOYSA-N
XLogP1.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate (CID 102494927) is methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate is COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate?
The InChIKey is QOIBXXHHWIWXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3.
What are the key properties of methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate?
methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate has a molecular weight of 308.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 102494927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).