buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C22H26F6O6S2 — CID 143829860

IUPACbuta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESC=CC=C.CC.CC.O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H8F6O6S2.C4H6.2C2H6/c15-13(16,17)27(21,22)25-10-7-4-8-11(26-28(23,24)14(18,19)20)12(10)9-5-2-1-3-6-9;1-3-4-2;2*1-2/h1-8H;3-4H,1-2H2;2*1-2H3
InChIKeyUDVABGJIEJQCLB-UHFFFAOYSA-N
MW564.57 g/mol
LogP7.22
Rot. Bonds6

About buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 143829860) has the molecular formula C22H26F6O6S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID143829860
Molecular FormulaC22H26F6O6S2
Molecular Weight564.57 g/mol
Exact Mass564.11
IUPAC Namebuta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESC=CC=C.CC.CC.O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H8F6O6S2.C4H6.2C2H6/c15-13(16,17)27(21,22)25-10-7-4-8-11(26-28(23,24)14(18,19)20)12(10)9-5-2-1-3-6-9;1-3-4-2;2*1-2/h1-8H;3-4H,1-2H2;2*1-2H3
InChIKeyUDVABGJIEJQCLB-UHFFFAOYSA-N
XLogP7.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methanesulfonic acid, trifluoro-, [1,1'-biphenyl]-2-yl ester
CID 10902716
2-(1-Naphthyl)resorcinol bis(trifluoromethanesulfonate)
CID 11113847
Methanesulfonic acid, 1,1,1-trifluoro-, 1,1'-[1,1'-biphenyl]-2,2'-diyl ester
CID 11408321
2-Methyl-3-(phenylsulfonyloxy)phenyl benzenesulfonate
CID 2066037
[11-(Trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
CID 71813749
1-(Trifluoromethylsulfonyloxy)-2-cyclohexylbenzene
CID 88541594
3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl trifluoromethanesulfonate
CID 154722034
[3-Methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
CID 10864133
[19-(Trifluoromethylsulfonyloxy)-7-tetracyclo[14.3.1.16,10.02,5]henicosa-1(19),6,8,10(21),16(20),17-hexaenyl] trifluoromethanesulfonate
CID 10973835
3-(Trimethylsilyl)(1,1'-biphenyl)-2-yl 1,1,1-trifluoromethanesulfonate
CID 12182647
1-Heptadecafluorooctyl-3,5-bis(trifluoromethanesulfonyloxy)benzene
CID 102392146
[5-(4-Fluorophenyl)-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 132606110

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 143829860) is buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is C=CC=C.CC.CC.O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1)C(F)(F)F.
What is the InChIKey of buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is UDVABGJIEJQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O6S2.C4H6.2C2H6/c15-13(16,17)27(21,22)25-10-7-4-8-11(26-28(23,24)14(18,19)20)12(10)9-5-2-1-3-6-9;1-3-4-2;2*1-2/h1-8H;3-4H,1-2H2;2*1-2H3.
What are the key properties of buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 564.57 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;[2-phenyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143829860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).