1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium

C36H27F5O7S2 — CID 86639516

About 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 86639516) has the molecular formula C36H27F5O7S2 and a molecular weight of 730.73 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
• PubChem CID: 86639516
• Molecular Formula: C36H27F5O7S2
• Molecular Weight: 730.73 g/mol
• Exact Mass: 730.11
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
• SMILES: C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H13F5O7S.C18H15S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3-8,16H,1H2,2H3,(H,26,27,28);1-15H/q;+1/p-1
• InChIKey: JPCULZFSOGBDRZ-UHFFFAOYSA-M
• XLogP: 8.33
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.73
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium (CID 86639516) is 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?

The InChIKey is JPCULZFSOGBDRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F5O7S.C18H15S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h3-8,16H,1H2,2H3,(H,26,27,28);1-15H/q;+1/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?

1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 730.73 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86639516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).