[(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate

C19H18F2O4S — CID 15953453

IUPAC[(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1SC(O)[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1
InChIInChI=1S/C19H18F2O4S/c20-19(21)15(12-25-17(22)14-9-5-2-6-10-14)26-18(23)16(19)24-11-13-7-3-1-4-8-13/h1-10,15-16,18,23H,11-12H2/t15-,16+,18?/m0/s1
InChIKeyYIPRFLRRFZRKNF-SWQDIRLTSA-N
MW380.41 g/mol
LogP3.50
Rot. Bonds6

About [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate

[(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate (PubChem CID 15953453) has the molecular formula C19H18F2O4S and a molecular weight of 380.41 g/mol. Its IUPAC name is [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate
PubChem CID15953453
Molecular FormulaC19H18F2O4S
Molecular Weight380.41 g/mol
Exact Mass380.09
IUPAC Name[(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1SC(O)[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1
InChIInChI=1S/C19H18F2O4S/c20-19(21)15(12-25-17(22)14-9-5-2-6-10-14)26-18(23)16(19)24-11-13-7-3-1-4-8-13/h1-10,15-16,18,23H,11-12H2/t15-,16+,18?/m0/s1
InChIKeyYIPRFLRRFZRKNF-SWQDIRLTSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate (CID 15953453) is [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate is O=C(OC[C@@H]1SC(O)[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1.
What is the InChIKey of [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The InChIKey is YIPRFLRRFZRKNF-SWQDIRLTSA-N. The full InChI is InChI=1S/C19H18F2O4S/c20-19(21)15(12-25-17(22)14-9-5-2-6-10-14)26-18(23)16(19)24-11-13-7-3-1-4-8-13/h1-10,15-16,18,23H,11-12H2/t15-,16+,18?/m0/s1.
What are the key properties of [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate?
[(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate has a molecular weight of 380.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 15953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).