[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate

C12H13ClO3S — CID 118337963

IUPAC[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1CCC(O)S1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3S/c13-9-3-1-8(2-4-9)12(15)16-7-10-5-6-11(14)17-10/h1-4,10-11,14H,5-7H2/t10-,11?/m1/s1
InChIKeyBLDKKGIQJLHPFU-NFJWQWPMSA-N
MW272.75 g/mol
LogP2.71
Rot. Bonds3

About [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate

[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 118337963) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
PubChem CID118337963
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@H]1CCC(O)S1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3S/c13-9-3-1-8(2-4-9)12(15)16-7-10-5-6-11(14)17-10/h1-4,10-11,14H,5-7H2/t10-,11?/m1/s1
InChIKeyBLDKKGIQJLHPFU-NFJWQWPMSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 144905449
[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337865
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate
CID 118338063
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
CID 6953526
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate (CID 118337963) is [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@H]1CCC(O)S1)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is BLDKKGIQJLHPFU-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H13ClO3S/c13-9-3-1-8(2-4-9)12(15)16-7-10-5-6-11(14)17-10/h1-4,10-11,14H,5-7H2/t10-,11?/m1/s1.
What are the key properties of [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 272.75 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 118337963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).