1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium

C26H24F4O5S2 — CID 86660804

IUPAC1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)6(13)17-4-3-7(9,10)8(11,12)18(14,15)16/h1-15H;1,3-4H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyXFCXPQZFZAEPCU-UHFFFAOYSA-M
MW556.60 g/mol
LogP6.05
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium (PubChem CID 86660804) has the molecular formula C26H24F4O5S2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium
PubChem CID86660804
Molecular FormulaC26H24F4O5S2
Molecular Weight556.60 g/mol
Exact Mass556.10
IUPAC Name1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)6(13)17-4-3-7(9,10)8(11,12)18(14,15)16/h1-15H;1,3-4H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyXFCXPQZFZAEPCU-UHFFFAOYSA-M
XLogP6.05
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-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

Related Compounds

methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
1,1-Difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
CID 22389812
Triphenylsulfonium 2-acetoxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 23149405
Triphenylsulfonium 1,1,2-trifluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 46737778
[[1,1-Difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112882
[(E,2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-yl] acetate
CID 58581813
1,1,3,3,3-Pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate triphenylsulfonium
CID 86619922
Triphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632753
Triphenylsulfonium 2-valeryloxy-1,1-difluoroethanesulfonate
CID 86638824
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(2-methacryloyloxy-acetoxy)-propane-1-sulfonate
CID 86639510
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-methacryloyloxy-butyryloxy)-propane-1-sulfonate
CID 86639511
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(2-methylacryloyloxy)-butane-1-sulfinate
CID 86639889

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium (CID 86660804) is 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
The InChIKey is XFCXPQZFZAEPCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)6(13)17-4-3-7(9,10)8(11,12)18(14,15)16/h1-15H;1,3-4H2,2H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium has a molecular weight of 556.60 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86660804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).