[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate

C17H19ClF2O5S — CID 23236828

IUPAC[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccccc2)[C@H]1C(F)(F)Cl
InChIInChI=1S/C17H19ClF2O5S/c1-9-14(24-10(2)21)15(25-11(3)22)13(17(18,19)20)16(23-9)26-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/t9-,13-,14-,15-,16-/m0/s1
InChIKeyOZUKPMIYDLTWAX-MPTSBPTFSA-N
MW408.85 g/mol
LogP3.83
Rot. Bonds5

About [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate

[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 23236828) has the molecular formula C17H19ClF2O5S and a molecular weight of 408.85 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID23236828
Molecular FormulaC17H19ClF2O5S
Molecular Weight408.85 g/mol
Exact Mass408.06
IUPAC Name[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccccc2)[C@H]1C(F)(F)Cl
InChIInChI=1S/C17H19ClF2O5S/c1-9-14(24-10(2)21)15(25-11(3)22)13(17(18,19)20)16(23-9)26-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/t9-,13-,14-,15-,16-/m0/s1
InChIKeyOZUKPMIYDLTWAX-MPTSBPTFSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (CID 23236828) is [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccccc2)[C@H]1C(F)(F)Cl.
What is the InChIKey of [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is OZUKPMIYDLTWAX-MPTSBPTFSA-N. The full InChI is InChI=1S/C17H19ClF2O5S/c1-9-14(24-10(2)21)15(25-11(3)22)13(17(18,19)20)16(23-9)26-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/t9-,13-,14-,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
[(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 408.85 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-4-acetyloxy-5-[chloro(difluoro)methyl]-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 23236828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).