(2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate

C23H23F5O11S — CID 11227220

About (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate

(2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate (PubChem CID 11227220) has the molecular formula C23H23F5O11S and a molecular weight of 602.48 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate
• PubChem CID: 11227220
• Molecular Formula: C23H23F5O11S
• Molecular Weight: 602.48 g/mol
• Exact Mass: 602.09
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H23F5O11S/c1-8(29)34-7-12-19(35-9(2)30)21(36-10(3)31)22(37-11(4)32)23(38-12)40-6-5-13(33)39-20-17(27)15(25)14(24)16(26)18(20)28/h12,19,21-23H,5-7H2,1-4H3/t12-,19-,21+,22-,23+/m1/s1
• InChIKey: IAWGPGFJUAHBHX-XXXBMZKQSA-N
• XLogP: 2.49
• TPSA: 140.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate (CID 11227220) is (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate is CC(=O)OC[C@H]1O[C@@H](SCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate?

The InChIKey is IAWGPGFJUAHBHX-XXXBMZKQSA-N. The full InChI is InChI=1S/C23H23F5O11S/c1-8(29)34-7-12-19(35-9(2)30)21(36-10(3)31)22(37-11(4)32)23(38-12)40-6-5-13(33)39-20-17(27)15(25)14(24)16(26)18(20)28/h12,19,21-23H,5-7H2,1-4H3/t12-,19-,21+,22-,23+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate has a molecular weight of 602.48 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 11227220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).