methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate

C18H20O5S — CID 31700792

IUPACmethyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C18H20O5S/c1-18(2,3)14-8-10-15(11-9-14)23-24(20,21)16-7-5-6-13(12-16)17(19)22-4/h5-12H,1-4H3
InChIKeyYPVPUVWLZDCXAF-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.54
Rot. Bonds4

About methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate

methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate (PubChem CID 31700792) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
PubChem CID31700792
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namemethyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C18H20O5S/c1-18(2,3)14-8-10-15(11-9-14)23-24(20,21)16-7-5-6-13(12-16)17(19)22-4/h5-12H,1-4H3
InChIKeyYPVPUVWLZDCXAF-UHFFFAOYSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.54
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-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
CID 35395245
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-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
methyl 3-[2-(dimethylsulfamoyl)propan-2-yl]benzoate
CID 68845647
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate?
The IUPAC name of methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate (CID 31700792) is methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate?
The InChIKey is YPVPUVWLZDCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-18(2,3)14-8-10-15(11-9-14)23-24(20,21)16-7-5-6-13(12-16)17(19)22-4/h5-12H,1-4H3.
What are the key properties of methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate?
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate has a molecular weight of 348.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate is sourced from PubChem (CID 31700792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).