[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate

C21H21Cl2FO4S — CID 118336357

IUPAC[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H]1F
InChIInChI=1S/C21H21Cl2FO4S/c1-13(25)28-21-19(24)20(27-11-15-4-8-17(23)9-5-15)18(29-21)12-26-10-14-2-6-16(22)7-3-14/h2-9,18-21H,10-12H2,1H3/t18-,19-,20-,21?/m1/s1
InChIKeyBUKAWDZOXSHJIG-YJUWBKPTSA-N
MW459.37 g/mol
LogP5.44
Rot. Bonds8

About [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate

[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate (PubChem CID 118336357) has the molecular formula C21H21Cl2FO4S and a molecular weight of 459.37 g/mol. Its IUPAC name is [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
PubChem CID118336357
Molecular FormulaC21H21Cl2FO4S
Molecular Weight459.37 g/mol
Exact Mass458.05
IUPAC Name[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
SMILESCC(=O)OC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H]1F
InChIInChI=1S/C21H21Cl2FO4S/c1-13(25)28-21-19(24)20(27-11-15-4-8-17(23)9-5-15)18(29-21)12-26-10-14-2-6-16(22)7-3-14/h2-9,18-21H,10-12H2,1H3/t18-,19-,20-,21?/m1/s1
InChIKeyBUKAWDZOXSHJIG-YJUWBKPTSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
4-amino-1-[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl]pyrimidin-2-one;(3S,4S,5R)-2-bromo-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane;[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl] acetate
CID 161377900
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
[(2R,3R,4S,5R,6R)-6-(4-chlorophenyl)sulfanyl-5-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102376130
[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate
CID 149344801
5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-ol
CID 144573190
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate?
The IUPAC name of [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate (CID 118336357) is [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate is CC(=O)OC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H]1F.
What is the InChIKey of [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate?
The InChIKey is BUKAWDZOXSHJIG-YJUWBKPTSA-N. The full InChI is InChI=1S/C21H21Cl2FO4S/c1-13(25)28-21-19(24)20(27-11-15-4-8-17(23)9-5-15)18(29-21)12-26-10-14-2-6-16(22)7-3-14/h2-9,18-21H,10-12H2,1H3/t18-,19-,20-,21?/m1/s1.
What are the key properties of [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate?
[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate has a molecular weight of 459.37 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate is sourced from PubChem (CID 118336357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).