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

C28H27F6O6S3+ — CID 86652131

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H12F6O6S2/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;6-7H,1,4H2,2-3H3/q+1;
InChIKeyLNDBQZXAGDBKCS-UHFFFAOYSA-N
MW669.71 g/mol
LogP6.86
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 86652131) has the molecular formula C28H27F6O6S3+ and a molecular weight of 669.71 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 CID86652131
Molecular FormulaC28H27F6O6S3+
Molecular Weight669.71 g/mol
Exact Mass669.09
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H12F6O6S2/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;6-7H,1,4H2,2-3H3/q+1;
InChIKeyLNDBQZXAGDBKCS-UHFFFAOYSA-N
XLogP6.86
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 86652131) 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)CC(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 LNDBQZXAGDBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C10H12F6O6S2/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;6-7H,1,4H2,2-3H3/q+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 669.71 g/mol, XLogP of 6.86, 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 86652131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).