(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)

C53H49F3O7S4 — CID 171925750

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C10H16O4S.C7H5F3O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2*1-15H;7H,3-6H2,1-2H3,(H,12,13,14);1-4H,(H,11,12,13)/q2*+1;;/p-2
InChIKeyGIQPKNCKGSLXAK-UHFFFAOYSA-L
MW983.23 g/mol
LogP12.10
Rot. Bonds9

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium) (PubChem CID 171925750) has the molecular formula C53H49F3O7S4 and a molecular weight of 983.23 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)
PubChem CID171925750
Molecular FormulaC53H49F3O7S4
Molecular Weight983.23 g/mol
Exact Mass982.23
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C10H16O4S.C7H5F3O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2*1-15H;7H,3-6H2,1-2H3,(H,12,13,14);1-4H,(H,11,12,13)/q2*+1;;/p-2
InChIKeyGIQPKNCKGSLXAK-UHFFFAOYSA-L
XLogP12.10
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium) (CID 171925750) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium).
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium) is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)?
The InChIKey is GIQPKNCKGSLXAK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C10H16O4S.C7H5F3O3S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2*1-15H;7H,3-6H2,1-2H3,(H,12,13,14);1-4H,(H,11,12,13)/q2*+1;;/p-2.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium)?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 983.23 g/mol, XLogP of 12.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(trifluoromethyl)benzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 171925750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).