1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium

C40H43F5O7S2 — CID 159450542

About 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium

1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium (PubChem CID 159450542) has the molecular formula C40H43F5O7S2 and a molecular weight of 794.90 g/mol. Its IUPAC name is 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium.

Molecular Properties

• Compound Name: 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium
• PubChem CID: 159450542
• Molecular Formula: C40H43F5O7S2
• Molecular Weight: 794.90 g/mol
• Exact Mass: 794.24
• IUPAC Name: 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium
• SMILES: C=C(COCCCCCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc(C(C)(O)C(F)(F)F)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C21H21S.C19H23F5O7S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-13(12-30-11-5-3-4-10-18(20,21)32(27,28)29)16(25)31-15-8-6-14(7-9-15)17(2,26)19(22,23)24/h4-15H,1-3H3;6-9,26H,1,3-5,10-12H2,2H3,(H,27,28,29)/q+1;/p-1
• InChIKey: LTHWUDWZDBUXMV-UHFFFAOYSA-M
• XLogP: 9.34
• TPSA: 112.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.90
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium?

The IUPAC name of 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium (CID 159450542) is 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium.

What is the SMILES notation for 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium?

The canonical SMILES for 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium is C=C(COCCCCCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccc(C(C)(O)C(F)(F)F)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium?

The InChIKey is LTHWUDWZDBUXMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C19H23F5O7S/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-13(12-30-11-5-3-4-10-18(20,21)32(27,28)29)16(25)31-15-8-6-14(7-9-15)17(2,26)19(22,23)24/h4-15H,1-3H3;6-9,26H,1,3-5,10-12H2,2H3,(H,27,28,29)/q+1;/p-1.

What are the key properties of 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium?

1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium has a molecular weight of 794.90 g/mol, XLogP of 9.34, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-6-[2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylprop-2-enoxy]hexane-1-sulfonate;tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 159450542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).