[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate

C28H39FN4O15S — CID 162505313

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 162505313) has the molecular formula C28H39FN4O15S and a molecular weight of 722.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 162505313
• Molecular Formula: C28H39FN4O15S
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.21
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2OS(=O)(F)=NCCOCCOCCOCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H39FN4O15S/c1-18(34)42-17-24-25(43-19(2)35)26(44-20(3)36)27(45-21(4)37)28(47-24)46-22-7-5-6-8-23(22)48-49(29,38)32-10-12-40-14-16-41-15-13-39-11-9-31-33-30/h5-8,24-28H,9-17H2,1-4H3/t24-,25+,26+,27-,28-,49?/m1/s1
• InChIKey: DSXBGLKRTYTLIT-ZFKJCUFZSA-N
• XLogP: 2.15
• TPSA: 238.77 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate (CID 162505313) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2OS(=O)(F)=NCCOCCOCCOCCN=[N+]=[N-])[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-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is DSXBGLKRTYTLIT-ZFKJCUFZSA-N. The full InChI is InChI=1S/C28H39FN4O15S/c1-18(34)42-17-24-25(43-19(2)35)26(44-20(3)36)27(45-21(4)37)28(47-24)46-22-7-5-6-8-23(22)48-49(29,38)32-10-12-40-14-16-41-15-13-39-11-9-31-33-30/h5-8,24-28H,9-17H2,1-4H3/t24-,25+,26+,27-,28-,49?/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 722.70 g/mol, XLogP of 2.15, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162505313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).