4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium

C28H26F6O6S3 — CID 157452640

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H11F6O6S2/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)8(17)22-6(3)4-7(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h1-15H;6H,1,4H2,2-3H3/q+1;-1
InChIKeyBSZBHVUDHGISAM-UHFFFAOYSA-N
MW668.70 g/mol
LogP7.02
Rot. Bonds9

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 157452640) has the molecular formula C28H26F6O6S3 and a molecular weight of 668.70 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
PubChem CID157452640
Molecular FormulaC28H26F6O6S3
Molecular Weight668.70 g/mol
Exact Mass668.08
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H11F6O6S2/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)8(17)22-6(3)4-7(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h1-15H;6H,1,4H2,2-3H3/q+1;-1
InChIKeyBSZBHVUDHGISAM-UHFFFAOYSA-N
XLogP7.02
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate
CID 58195638
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
4,4-bis(trifluoromethylsulfonyl)butan-2-yl pent-4-enoate
CID 58195763
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
CID 156637950
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
4,4-bis(trifluoromethylsulfonyl)butan-2-ol;4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-[3-[methoxy(dimethyl)silyl]propyl]carbamate;diethoxy-(3-isocyanatopropyl)-methylsilane;bis(triphenylsulfanium)
CID 158044968
2-(2-methylprop-2-enoyloxy)propyl-phenylcarbamic acid
CID 23221364
4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
CID 88730575
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-(4-phenyldiazenylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 174346724
4-aminopentan-2-yl 2-methylprop-2-enoate;diphenylmethanone
CID 175127791

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium (CID 157452640) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium is C=C(C)C(=O)OC(C)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium?
The InChIKey is BSZBHVUDHGISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C10H11F6O6S2/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)8(17)22-6(3)4-7(23(18,19)9(11,12)13)24(20,21)10(14,15)16/h1-15H;6H,1,4H2,2-3H3/q+1;-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium has a molecular weight of 668.70 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 157452640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).