1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium

C32H25F5O7S2 — CID 86639515

IUPAC1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H11F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24/h1-15H;3-6,12H,1H2,2H3,(H,22,23,24)/q+1;/p-1
InChIKeyFGHUACFRHGBFMD-UHFFFAOYSA-M
MW680.67 g/mol
LogP7.18
Rot. Bonds9

About 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 86639515) has the molecular formula C32H25F5O7S2 and a molecular weight of 680.67 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium
PubChem CID86639515
Molecular FormulaC32H25F5O7S2
Molecular Weight680.67 g/mol
Exact Mass680.10
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H11F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24/h1-15H;3-6,12H,1H2,2H3,(H,22,23,24)/q+1;/p-1
InChIKeyFGHUACFRHGBFMD-UHFFFAOYSA-M
XLogP7.18
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 57.18
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium (CID 86639515) is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)Oc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium?
The InChIKey is FGHUACFRHGBFMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H11F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)10(20)25-9-5-3-8(4-6-9)11(21)26-12(13(15,16)17)14(18,19)27(22,23)24/h1-15H;3-6,12H,1H2,2H3,(H,22,23,24)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 680.67 g/mol, XLogP of 7.18, 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-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86639515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).