3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium

C28H29F6O5S3+ — CID 87247015

IUPAC3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium
SMILESC=C(C)COC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H14F6O5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)5-21-7(3)4-8(22(17,18)9(11,12)13)23(19,20)10(14,15)16/h1-15H;7-8H,1,4-5H2,2-3H3/q+1;
InChIKeyVLAQNKNMFVVJHL-UHFFFAOYSA-N
MW655.72 g/mol
LogP7.34
Rot. Bonds10

About 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium

3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium (PubChem CID 87247015) has the molecular formula C28H29F6O5S3+ and a molecular weight of 655.72 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium.

Molecular Properties

Compound Name3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium
PubChem CID87247015
Molecular FormulaC28H29F6O5S3+
Molecular Weight655.72 g/mol
Exact Mass655.11
IUPAC Name3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium
SMILESC=C(C)COC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H14F6O5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)5-21-7(3)4-8(22(17,18)9(11,12)13)23(19,20)10(14,15)16/h1-15H;7-8H,1,4-5H2,2-3H3/q+1;
InChIKeyVLAQNKNMFVVJHL-UHFFFAOYSA-N
XLogP7.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 57.34
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium?
The IUPAC name of 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium (CID 87247015) is 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium.
What is the SMILES notation for 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium?
The canonical SMILES for 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium is C=C(C)COC(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 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium?
The InChIKey is VLAQNKNMFVVJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C10H14F6O5S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)5-21-7(3)4-8(22(17,18)9(11,12)13)23(19,20)10(14,15)16/h1-15H;7-8H,1,4-5H2,2-3H3/q+1;.
What are the key properties of 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium?
3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium has a molecular weight of 655.72 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium is sourced from PubChem (CID 87247015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).