3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane

C27H21F7O4S — CID 123959621

About 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane

3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane (PubChem CID 123959621) has the molecular formula C27H21F7O4S and a molecular weight of 574.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane
• PubChem CID: 123959621
• Molecular Formula: C27H21F7O4S
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.10
• IUPAC Name: 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane
• SMILES: O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC2OC2C1
• InChI: InChI=1S/C27H21F7O4S/c28-20-10-12-21(13-11-20)39(35,36)24(14-22-23(15-24)38-22)18-6-8-19(9-7-18)25(26(29,30)31,27(32,33)34)37-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2
• InChIKey: KLPOAURUBTVBBB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane?

The IUPAC name of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane (CID 123959621) is 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane.

What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane?

The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC2OC2C1.

What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane?

The InChIKey is KLPOAURUBTVBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O4S/c28-20-10-12-21(13-11-20)39(35,36)24(14-22-23(15-24)38-22)18-6-8-19(9-7-18)25(26(29,30)31,27(32,33)34)37-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2.

What are the key properties of 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane?

3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane has a molecular weight of 574.51 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 123959621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).