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

C19H18F2O3S — CID 11175969

IUPAC[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1SC[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1
InChIInChI=1S/C19H18F2O3S/c20-19(21)16(23-11-14-7-3-1-4-8-14)13-25-17(19)12-24-18(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyLAOPXMQTLFANLE-SJORKVTESA-N
MW364.41 g/mol
LogP4.18
Rot. Bonds6

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

[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate (PubChem CID 11175969) has the molecular formula C19H18F2O3S and a molecular weight of 364.41 g/mol. Its IUPAC name is [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate
PubChem CID11175969
Molecular FormulaC19H18F2O3S
Molecular Weight364.41 g/mol
Exact Mass364.09
IUPAC Name[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1SC[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1
InChIInChI=1S/C19H18F2O3S/c20-19(21)16(23-11-14-7-3-1-4-8-14)13-25-17(19)12-24-18(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyLAOPXMQTLFANLE-SJORKVTESA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate (CID 11175969) is [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate is O=C(OC[C@@H]1SC[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1.
What is the InChIKey of [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The InChIKey is LAOPXMQTLFANLE-SJORKVTESA-N. The full InChI is InChI=1S/C19H18F2O3S/c20-19(21)16(23-11-14-7-3-1-4-8-14)13-25-17(19)12-24-18(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1.
What are the key properties of [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate?
[(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate has a molecular weight of 364.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3,3-difluoro-4-phenylmethoxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 11175969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).