ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate

C17H18O5S — CID 21464175

IUPACethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C17H18O5S/c1-3-21-17(18)16-7-5-4-6-15(16)14-10-8-13(9-11-14)12-22-23(2,19)20/h4-11H,3,12H2,1-2H3
InChIKeyHHCGOYWZFFWHIR-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate

ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate (PubChem CID 21464175) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
PubChem CID21464175
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Nameethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C17H18O5S/c1-3-21-17(18)16-7-5-4-6-15(16)14-10-8-13(9-11-14)12-22-23(2,19)20/h4-11H,3,12H2,1-2H3
InChIKeyHHCGOYWZFFWHIR-UHFFFAOYSA-N
XLogP3.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.01
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

ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
benzoic acid;methyl 2-[4-(ethylsulfonyloxymethyl)phenyl]benzoate
CID 19422671
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
(4-methylphenyl)methyl methanesulfonate
CID 22896234
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
CID 19750712
ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate
CID 87773070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate?
The IUPAC name of ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate (CID 21464175) is ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate?
The canonical SMILES for ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate is CCOC(=O)c1ccccc1-c1ccc(COS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate?
The InChIKey is HHCGOYWZFFWHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-3-21-17(18)16-7-5-4-6-15(16)14-10-8-13(9-11-14)12-22-23(2,19)20/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate?
ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate has a molecular weight of 334.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate is sourced from PubChem (CID 21464175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).