benzyl 2-(2-hydroxyethylsulfinyl)acetate

C11H14O4S — CID 123117305

IUPACbenzyl 2-(2-hydroxyethylsulfinyl)acetate
SMILESO=C(CS(=O)CCO)OCc1ccccc1
InChIInChI=1S/C11H14O4S/c12-6-7-16(14)9-11(13)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyJESVDTQIGVAZFZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.47
Rot. Bonds6

About benzyl 2-(2-hydroxyethylsulfinyl)acetate

benzyl 2-(2-hydroxyethylsulfinyl)acetate (PubChem CID 123117305) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is benzyl 2-(2-hydroxyethylsulfinyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2-hydroxyethylsulfinyl)acetate
PubChem CID123117305
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namebenzyl 2-(2-hydroxyethylsulfinyl)acetate
SMILESO=C(CS(=O)CCO)OCc1ccccc1
InChIInChI=1S/C11H14O4S/c12-6-7-16(14)9-11(13)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyJESVDTQIGVAZFZ-UHFFFAOYSA-N
XLogP0.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid
CID 123114366
benzyl 2-(2-hydroxyethylsulfinyl)propanoate
CID 123117303
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 2-aminoacetate
CID 122130027
[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-chloroacetate
CID 8786
N-benzyl-2-(2-hydroxyethylsulfinyl)-N-methylacetamide
CID 123117282
dibenzyl 4-oxoheptanedioate
CID 14639376
dibenzyl 3-hydroxypentanedioate
CID 23067924

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-hydroxyethylsulfinyl)acetate?
The IUPAC name of benzyl 2-(2-hydroxyethylsulfinyl)acetate (CID 123117305) is benzyl 2-(2-hydroxyethylsulfinyl)acetate.
What is the SMILES notation for benzyl 2-(2-hydroxyethylsulfinyl)acetate?
The canonical SMILES for benzyl 2-(2-hydroxyethylsulfinyl)acetate is O=C(CS(=O)CCO)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-hydroxyethylsulfinyl)acetate?
The InChIKey is JESVDTQIGVAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-6-7-16(14)9-11(13)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2.
What are the key properties of benzyl 2-(2-hydroxyethylsulfinyl)acetate?
benzyl 2-(2-hydroxyethylsulfinyl)acetate has a molecular weight of 242.30 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-hydroxyethylsulfinyl)acetate is sourced from PubChem (CID 123117305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).