benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate

C24H22F5NO3S — CID 132918234

IUPACbenzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@H]1S(F)(F)(F)(F)F
InChIInChI=1S/C24H22F5NO3S/c25-34(26,27,28,29)23-21(20-14-8-3-9-15-20)30(16-18-10-4-1-5-11-18)33-22(23)24(31)32-17-19-12-6-2-7-13-19/h1-15,21-23H,16-17H2/t21-,22-,23-/m1/s1
InChIKeyNSSNQMFLZCGNDB-DNVJHFABSA-N
MW499.50 g/mol
LogP6.95
Rot. Bonds7

About benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate

benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 132918234) has the molecular formula C24H22F5NO3S and a molecular weight of 499.50 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID132918234
Molecular FormulaC24H22F5NO3S
Molecular Weight499.50 g/mol
Exact Mass499.12
IUPAC Namebenzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@H]1S(F)(F)(F)(F)F
InChIInChI=1S/C24H22F5NO3S/c25-34(26,27,28,29)23-21(20-14-8-3-9-15-20)30(16-18-10-4-1-5-11-18)33-22(23)24(31)32-17-19-12-6-2-7-13-19/h1-15,21-23H,16-17H2/t21-,22-,23-/m1/s1
InChIKeyNSSNQMFLZCGNDB-DNVJHFABSA-N
XLogP6.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate (CID 132918234) is benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate is O=C(OCc1ccccc1)[C@@H]1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@H]1S(F)(F)(F)(F)F.
What is the InChIKey of benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is NSSNQMFLZCGNDB-DNVJHFABSA-N. The full InChI is InChI=1S/C24H22F5NO3S/c25-34(26,27,28,29)23-21(20-14-8-3-9-15-20)30(16-18-10-4-1-5-11-18)33-22(23)24(31)32-17-19-12-6-2-7-13-19/h1-15,21-23H,16-17H2/t21-,22-,23-/m1/s1.
What are the key properties of benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate?
benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R,5S)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-3-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 132918234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).