5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate

C21H22F5NO5S — CID 132918228

IUPAC5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](S(F)(F)(F)(F)F)[C@H](C(=O)OCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C21H22F5NO5S/c1-2-30-20(28)17-19(33(22,23,24,25)26)18(21(29)31-14-16-11-7-4-8-12-16)32-27(17)13-15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyKFKWYOMTNGLVFO-GUDVDZBRSA-N
MW495.47 g/mol
LogP5.14
Rot. Bonds8

About 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate (PubChem CID 132918228) has the molecular formula C21H22F5NO5S and a molecular weight of 495.47 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate
PubChem CID132918228
Molecular FormulaC21H22F5NO5S
Molecular Weight495.47 g/mol
Exact Mass495.11
IUPAC Name5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](S(F)(F)(F)(F)F)[C@H](C(=O)OCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C21H22F5NO5S/c1-2-30-20(28)17-19(33(22,23,24,25)26)18(21(29)31-14-16-11-7-4-8-12-16)32-27(17)13-15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyKFKWYOMTNGLVFO-GUDVDZBRSA-N
XLogP5.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate (CID 132918228) is 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate is CCOC(=O)[C@H]1[C@@H](S(F)(F)(F)(F)F)[C@H](C(=O)OCc2ccccc2)ON1Cc1ccccc1.
What is the InChIKey of 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate?
The InChIKey is KFKWYOMTNGLVFO-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H22F5NO5S/c1-2-30-20(28)17-19(33(22,23,24,25)26)18(21(29)31-14-16-11-7-4-8-12-16)32-27(17)13-15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate has a molecular weight of 495.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 132918228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).