2-phenylethyl 4-(methylsulfonylmethyl)benzoate

C17H18O4S — CID 78776770

IUPAC2-phenylethyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-22(19,20)13-15-7-9-16(10-8-15)17(18)21-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyODVRSCAZILYLMA-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.63
Rot. Bonds6

About 2-phenylethyl 4-(methylsulfonylmethyl)benzoate

2-phenylethyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 78776770) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-phenylethyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name2-phenylethyl 4-(methylsulfonylmethyl)benzoate
PubChem CID78776770
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-phenylethyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-22(19,20)13-15-7-9-16(10-8-15)17(18)21-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyODVRSCAZILYLMA-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
2-phenylethyl 4-hydroxybenzoate
CID 11977778
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
O-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]hydroxylamine
CID 117330883
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675
2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate
CID 57106999
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753150

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of 2-phenylethyl 4-(methylsulfonylmethyl)benzoate (CID 78776770) is 2-phenylethyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for 2-phenylethyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for 2-phenylethyl 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is ODVRSCAZILYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-22(19,20)13-15-7-9-16(10-8-15)17(18)21-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of 2-phenylethyl 4-(methylsulfonylmethyl)benzoate?
2-phenylethyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 318.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 78776770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).