[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate

C20H23NO13S — CID 132518473

About [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate (PubChem CID 132518473) has the molecular formula C20H23NO13S and a molecular weight of 517.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate
• PubChem CID: 132518473
• Molecular Formula: C20H23NO13S
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.09
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H23NO13S/c1-10(22)30-9-16-17(31-11(2)23)18(32-12(3)24)19(20(34-16)33-13(4)25)35(28,29)15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
• InChIKey: VNEBNFHXUVZZQD-OBKDMQGPSA-N
• XLogP: 0.45
• TPSA: 191.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate (CID 132518473) is [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate?

The InChIKey is VNEBNFHXUVZZQD-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H23NO13S/c1-10(22)30-9-16-17(31-11(2)23)18(32-12(3)24)19(20(34-16)33-13(4)25)35(28,29)15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate has a molecular weight of 517.47 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-(4-nitrophenyl)sulfonyloxan-2-yl]methyl acetate is sourced from PubChem (CID 132518473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).