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

C27H23F5O7S2 — CID 86639510

IUPAC1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H9F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2)6(16)20-3-5(15)21-7(8(10,11)12)9(13,14)22(17,18)19/h1-15H;7H,1,3H2,2H3,(H,17,18,19)/q+1;/p-1
InChIKeyUQMVWUUZRKJMOD-UHFFFAOYSA-M
MW618.60 g/mol
LogP5.50
Rot. Bonds9

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

1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 86639510) has the molecular formula C27H23F5O7S2 and a molecular weight of 618.60 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium
PubChem CID86639510
Molecular FormulaC27H23F5O7S2
Molecular Weight618.60 g/mol
Exact Mass618.08
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H9F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2)6(16)20-3-5(15)21-7(8(10,11)12)9(13,14)22(17,18)19/h1-15H;7H,1,3H2,2H3,(H,17,18,19)/q+1;/p-1
InChIKeyUQMVWUUZRKJMOD-UHFFFAOYSA-M
XLogP5.50
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium (CID 86639510) is 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium?
The InChIKey is UQMVWUUZRKJMOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H9F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2)6(16)20-3-5(15)21-7(8(10,11)12)9(13,14)22(17,18)19/h1-15H;7H,1,3H2,2H3,(H,17,18,19)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 618.60 g/mol, XLogP of 5.50, 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-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86639510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).