1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine

C25H37F7O9S — CID 91193863

About 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine

1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine (PubChem CID 91193863) has the molecular formula C25H37F7O9S and a molecular weight of 646.62 g/mol. Its IUPAC name is 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine.

Molecular Properties

• Compound Name: 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
• PubChem CID: 91193863
• Molecular Formula: C25H37F7O9S
• Molecular Weight: 646.62 g/mol
• Exact Mass: 646.20
• IUPAC Name: 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
• SMILES: CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(=C(F)F)C(F)(F)F.FF
• InChI: InChI=1S/C25H37F5O9S.F2/c1-7-24(5,22(35)37-9-8-17(19(26)27)25(28,29)30)14-23(3,4)21(34)39-11-16(31)10-38-18(32)13-40-12-15(2)20(33)36-6;1-2/h15-16,31H,7-14H2,1-6H3
• InChIKey: DFKUOAPTCJVHRI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?

The IUPAC name of 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine (CID 91193863) is 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine.

What is the SMILES notation for 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?

The canonical SMILES for 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(=C(F)F)C(F)(F)F.FF.

What is the InChIKey of 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?

The InChIKey is DFKUOAPTCJVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F5O9S.F2/c1-7-24(5,22(35)37-9-8-17(19(26)27)25(28,29)30)14-23(3,4)21(34)39-11-16(31)10-38-18(32)13-40-12-15(2)20(33)36-6;1-2/h15-16,31H,7-14H2,1-6H3;.

What are the key properties of 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine?

1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine has a molecular weight of 646.62 g/mol, XLogP of 5.30, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4,4-difluoro-3-(trifluoromethyl)but-3-enyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine is sourced from PubChem (CID 91193863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).