[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate

C12H14O4S — CID 131847754

IUPAC[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
SMILESO=C(OCC1CSC(CO)O1)c1ccccc1
InChIInChI=1S/C12H14O4S/c13-6-11-16-10(8-17-11)7-15-12(14)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
InChIKeyDUQDDZMDICNXAT-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.29
Rot. Bonds4

About [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate

[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate (PubChem CID 131847754) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
PubChem CID131847754
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
SMILESO=C(OCC1CSC(CO)O1)c1ccccc1
InChIInChI=1S/C12H14O4S/c13-6-11-16-10(8-17-11)7-15-12(14)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
InChIKeyDUQDDZMDICNXAT-UHFFFAOYSA-N
XLogP1.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
CID 11161502
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
CID 22960900
CID 22960900
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
The IUPAC name of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate (CID 131847754) is [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
The canonical SMILES for [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate is O=C(OCC1CSC(CO)O1)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
The InChIKey is DUQDDZMDICNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-6-11-16-10(8-17-11)7-15-12(14)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2.
What are the key properties of [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate?
[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate has a molecular weight of 254.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate is sourced from PubChem (CID 131847754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).