2-phenylethyl 3-(methylsulfinylmethyl)benzoate

C17H18O3S — CID 134003713

IUPAC2-phenylethyl 3-(methylsulfinylmethyl)benzoate
SMILESCS(=O)Cc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C17H18O3S/c1-21(19)13-15-8-5-9-16(12-15)17(18)20-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3
InChIKeyAUBAOFWZDGUCIJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.96
Rot. Bonds6

About 2-phenylethyl 3-(methylsulfinylmethyl)benzoate

2-phenylethyl 3-(methylsulfinylmethyl)benzoate (PubChem CID 134003713) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-phenylethyl 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name2-phenylethyl 3-(methylsulfinylmethyl)benzoate
PubChem CID134003713
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-phenylethyl 3-(methylsulfinylmethyl)benzoate
SMILESCS(=O)Cc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C17H18O3S/c1-21(19)13-15-8-5-9-16(12-15)17(18)20-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3
InChIKeyAUBAOFWZDGUCIJ-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylethyl 3-(dimethylamino)benzoate
CID 68590788
bis(2-phenylethyl) pyridine-2,4-dicarboxylate
CID 69102039
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 46692262
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of 2-phenylethyl 3-(methylsulfinylmethyl)benzoate (CID 134003713) is 2-phenylethyl 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for 2-phenylethyl 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for 2-phenylethyl 3-(methylsulfinylmethyl)benzoate is CS(=O)Cc1cccc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 3-(methylsulfinylmethyl)benzoate?
The InChIKey is AUBAOFWZDGUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-21(19)13-15-8-5-9-16(12-15)17(18)20-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-phenylethyl 3-(methylsulfinylmethyl)benzoate?
2-phenylethyl 3-(methylsulfinylmethyl)benzoate has a molecular weight of 302.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 134003713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).