[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C28H19F13O5S2 — CID 165362345

IUPAC[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19O2S.C6HF13O3S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h3-16H,1H2,2H3;(H,20,21,22)/q+1;/p-1
InChIKeyOODDYBLITQOYOF-UHFFFAOYSA-M
MW746.56 g/mol
LogP8.49
Rot. Bonds10

About [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 165362345) has the molecular formula C28H19F13O5S2 and a molecular weight of 746.56 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID165362345
Molecular FormulaC28H19F13O5S2
Molecular Weight746.56 g/mol
Exact Mass746.05
IUPAC Name[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19O2S.C6HF13O3S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h3-16H,1H2,2H3;(H,20,21,22)/q+1;/p-1
InChIKeyOODDYBLITQOYOF-UHFFFAOYSA-M
XLogP8.49
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.56
LogP ≤ 58.49
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sulfonyldi(4,1-phenylene) diacetate
CID 228533
2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-propionyloxy)-benzenesulfonyl]-phenyl ester
CID 14010416
2,2-Dimethyl-propionic acid 4-(4-hydroxy-benzenesulfonyl)-phenyl ester
CID 14010418
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979
Bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
CID 23132938
Methyl 3-{4-[4-(3-methoxy-3-oxopropanesulfonyl)phenoxy]benzenesulfonyl}propanoate
CID 1378976
6,8-Difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7246278
Phenyl 4,4-difluoro-4-(phenylsulfonyl)butanoate
CID 163297767

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 165362345) is [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is OODDYBLITQOYOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O2S.C6HF13O3S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h3-16H,1H2,2H3;(H,20,21,22)/q+1;/p-1.
What are the key properties of [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 746.56 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 165362345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).