methyl 3-(3-methoxyphenoxy)sulfonylbenzoate

C15H14O6S — CID 31701900

IUPACmethyl 3-(3-methoxyphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2cccc(OC)c2)c1
InChIInChI=1S/C15H14O6S/c1-19-12-6-4-7-13(10-12)21-22(17,18)14-8-3-5-11(9-14)15(16)20-2/h3-10H,1-2H3
InChIKeyXDKHMVVTGRWRMJ-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.25
Rot. Bonds5

About methyl 3-(3-methoxyphenoxy)sulfonylbenzoate

methyl 3-(3-methoxyphenoxy)sulfonylbenzoate (PubChem CID 31701900) has the molecular formula C15H14O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is methyl 3-(3-methoxyphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxyphenoxy)sulfonylbenzoate
PubChem CID31701900
Molecular FormulaC15H14O6S
Molecular Weight322.34 g/mol
Exact Mass322.05
IUPAC Namemethyl 3-(3-methoxyphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2cccc(OC)c2)c1
InChIInChI=1S/C15H14O6S/c1-19-12-6-4-7-13(10-12)21-22(17,18)14-8-3-5-11(9-14)15(16)20-2/h3-10H,1-2H3
InChIKeyXDKHMVVTGRWRMJ-UHFFFAOYSA-N
XLogP2.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
methyl 3-methylsulfonylbenzoate
CID 6432252
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 70265363
CID 70265363
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
CID 35395245
methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxyphenoxy)sulfonylbenzoate?
The IUPAC name of methyl 3-(3-methoxyphenoxy)sulfonylbenzoate (CID 31701900) is methyl 3-(3-methoxyphenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(3-methoxyphenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 3-(3-methoxyphenoxy)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)Oc2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-(3-methoxyphenoxy)sulfonylbenzoate?
The InChIKey is XDKHMVVTGRWRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S/c1-19-12-6-4-7-13(10-12)21-22(17,18)14-8-3-5-11(9-14)15(16)20-2/h3-10H,1-2H3.
What are the key properties of methyl 3-(3-methoxyphenoxy)sulfonylbenzoate?
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate has a molecular weight of 322.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxyphenoxy)sulfonylbenzoate is sourced from PubChem (CID 31701900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).