methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate

C17H18O5S — CID 31701916

IUPACmethyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)c1
InChIInChI=1S/C17H18O5S/c1-11-8-9-12(2)16(13(11)3)22-23(19,20)15-7-5-6-14(10-15)17(18)21-4/h5-10H,1-4H3
InChIKeyXKUVOWVPPIYGJU-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.17
Rot. Bonds4

About methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate

methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate (PubChem CID 31701916) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
PubChem CID31701916
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)c1
InChIInChI=1S/C17H18O5S/c1-11-8-9-12(2)16(13(11)3)22-23(19,20)15-7-5-6-14(10-15)17(18)21-4/h5-10H,1-4H3
InChIKeyXKUVOWVPPIYGJU-UHFFFAOYSA-N
XLogP3.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.17
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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Related Compounds

methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
methyl 3-methylsulfonylbenzoate
CID 6432252
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-(methoxymethylsulfonyl)benzoate
CID 170742316
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 70265363
CID 70265363
methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate
CID 31771332
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
CID 35395245
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
CID 58436438

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate?
The IUPAC name of methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate (CID 31701916) is methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)c1.
What is the InChIKey of methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate?
The InChIKey is XKUVOWVPPIYGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-11-8-9-12(2)16(13(11)3)22-23(19,20)15-7-5-6-14(10-15)17(18)21-4/h5-10H,1-4H3.
What are the key properties of methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate?
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate has a molecular weight of 334.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate is sourced from PubChem (CID 31701916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).