[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate

C19H16F2O5S — CID 118108929

IUPAC[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1SC(O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16F2O5S/c20-19(21)15(26-17(23)13-9-5-2-6-10-13)14(27-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15,18,24H,11H2/t14-,15+,18?/m1/s1
InChIKeyIIBKCWOPZCMWTQ-ZCZZTKKGSA-N
MW394.40 g/mol
LogP3.14
Rot. Bonds5

About [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate

[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate (PubChem CID 118108929) has the molecular formula C19H16F2O5S and a molecular weight of 394.40 g/mol. Its IUPAC name is [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate
PubChem CID118108929
Molecular FormulaC19H16F2O5S
Molecular Weight394.40 g/mol
Exact Mass394.07
IUPAC Name[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1SC(O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16F2O5S/c20-19(21)15(26-17(23)13-9-5-2-6-10-13)14(27-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15,18,24H,11H2/t14-,15+,18?/m1/s1
InChIKeyIIBKCWOPZCMWTQ-ZCZZTKKGSA-N
XLogP3.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
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[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
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(2R,4R)-1-(Benzoyloxy)-3,3-difluoro-4-(benzyloxy)-4-[(4R)-2,2-dimethyl-1,3-dioxolane-4beta-yl]-2-butanol
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3-[(2-Cyclopentyloxycarbonyl)benzylthio]-4-hydroxy-6-phenylpyran-2-one
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[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate
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[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate
CID 11337171
[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate
CID 11451063
(2R,3S,4S)-5-Acetoxy-2-((benzoyloxy)methyl)-4-fluorotetrahydrothiophen-3-yl benzoate
CID 10993461
[(2R,4R)-3,3-difluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate (CID 118108929) is [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate is O=C(OC[C@H]1SC(O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate?
The InChIKey is IIBKCWOPZCMWTQ-ZCZZTKKGSA-N. The full InChI is InChI=1S/C19H16F2O5S/c20-19(21)15(26-17(23)13-9-5-2-6-10-13)14(27-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15,18,24H,11H2/t14-,15+,18?/m1/s1.
What are the key properties of [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate?
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate has a molecular weight of 394.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 118108929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).