[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid

C26H22F2O9S — CID 87549736

About [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid

[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid (PubChem CID 87549736) has the molecular formula C26H22F2O9S and a molecular weight of 548.52 g/mol. Its IUPAC name is [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid.

Molecular Properties

• Compound Name: [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
• PubChem CID: 87549736
• Molecular Formula: C26H22F2O9S
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.10
• IUPAC Name: [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
• SMILES: O=C(OC[C@H]1OC(OCS(=O)(=O)O)C(F)(F)[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C26H22F2O9S/c27-26(28)22(37-24(30)20-13-11-18(12-14-20)17-7-3-1-4-8-17)21(36-25(26)35-16-38(31,32)33)15-34-23(29)19-9-5-2-6-10-19/h1-14,21-22,25H,15-16H2,(H,31,32,33)/t21-,22-,25?/m1/s1
• InChIKey: WZEBDDHMBSXLMN-QQMHWKEJSA-N
• XLogP: 3.96
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid?

The IUPAC name of [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid (CID 87549736) is [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid.

What is the SMILES notation for [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid?

The canonical SMILES for [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid is O=C(OC[C@H]1OC(OCS(=O)(=O)O)C(F)(F)[C@@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid?

The InChIKey is WZEBDDHMBSXLMN-QQMHWKEJSA-N. The full InChI is InChI=1S/C26H22F2O9S/c27-26(28)22(37-24(30)20-13-11-18(12-14-20)17-7-3-1-4-8-17)21(36-25(26)35-16-38(31,32)33)15-34-23(29)19-9-5-2-6-10-19/h1-14,21-22,25H,15-16H2,(H,31,32,33)/t21-,22-,25?/m1/s1.

What are the key properties of [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid?

[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid has a molecular weight of 548.52 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid is sourced from PubChem (CID 87549736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).