methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate

C16H14O7S — CID 31758187

IUPACmethyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C16H14O7S/c1-21-15(17)11-5-3-7-13(9-11)23-24(19,20)14-8-4-6-12(10-14)16(18)22-2/h3-10H,1-2H3
InChIKeyPOCKUEHYYSGMQK-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.03
Rot. Bonds5

About methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate

methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate (PubChem CID 31758187) has the molecular formula C16H14O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
PubChem CID31758187
Molecular FormulaC16H14O7S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Namemethyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(=O)(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C16H14O7S/c1-21-15(17)11-5-3-7-13(9-11)23-24(19,20)14-8-4-6-12(10-14)16(18)22-2/h3-10H,1-2H3
InChIKeyPOCKUEHYYSGMQK-UHFFFAOYSA-N
XLogP2.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
CID 70265363
CID 70265363
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
CID 35395245
methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate
CID 31771332

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate (CID 31758187) is methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate is COC(=O)c1cccc(OS(=O)(=O)c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate?
The InChIKey is POCKUEHYYSGMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7S/c1-21-15(17)11-5-3-7-13(9-11)23-24(19,20)14-8-4-6-12(10-14)16(18)22-2/h3-10H,1-2H3.
What are the key properties of methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate?
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate has a molecular weight of 350.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 31758187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).