[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate

C20H23F2NO11S — CID 154977845

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 154977845) has the molecular formula C20H23F2NO11S and a molecular weight of 523.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 154977845
• Molecular Formula: C20H23F2NO11S
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.10
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2N=S(=O)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H23F2NO11S/c1-10(24)29-9-16-17(30-11(2)25)18(31-12(3)26)19(32-13(4)27)20(34-16)33-15-8-6-5-7-14(15)23-35(21,22)28/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
• InChIKey: UTKSXMIQQGJNOO-LCWAXJCOSA-N
• XLogP: 2.02
• TPSA: 153.09 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate (CID 154977845) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2N=S(=O)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is UTKSXMIQQGJNOO-LCWAXJCOSA-N. The full InChI is InChI=1S/C20H23F2NO11S/c1-10(24)29-9-16-17(30-11(2)25)18(31-12(3)26)19(32-13(4)27)20(34-16)33-15-8-6-5-7-14(15)23-35(21,22)28/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 523.46 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 154977845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).