(2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane

C26H27F3O4S — CID 10648834

About (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane

(2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane (PubChem CID 10648834) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane.

Molecular Properties

• Compound Name: (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane
• PubChem CID: 10648834
• Molecular Formula: C26H27F3O4S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.16
• IUPAC Name: (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane
• SMILES: CCO[C@@]1(C(F)(F)F)OC/C(=C/c2ccccc2)[C@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H27F3O4S/c1-5-32-25(26(27,28)29)24(17-16-23(2,3)4,34(30,31)22-14-10-7-11-15-22)21(19-33-25)18-20-12-8-6-9-13-20/h6-15,18H,5,19H2,1-4H3/b21-18-/t24-,25+/m0/s1
• InChIKey: WDEUSQDYKQOKOZ-AAUIVRIZSA-N
• XLogP: 5.66
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane?

The IUPAC name of (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane (CID 10648834) is (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane.

What is the SMILES notation for (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane?

The canonical SMILES for (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane is CCO[C@@]1(C(F)(F)F)OC/C(=C/c2ccccc2)[C@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane?

The InChIKey is WDEUSQDYKQOKOZ-AAUIVRIZSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-5-32-25(26(27,28)29)24(17-16-23(2,3)4,34(30,31)22-14-10-7-11-15-22)21(19-33-25)18-20-12-8-6-9-13-20/h6-15,18H,5,19H2,1-4H3/b21-18-/t24-,25+/m0/s1.

What are the key properties of (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane?

(2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane has a molecular weight of 492.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4Z)-3-(benzenesulfonyl)-4-benzylidene-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-2-(trifluoromethyl)oxolane is sourced from PubChem (CID 10648834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).