(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate

C61H68O7S4 — CID 159352341

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H24O3S.C10H16O4S/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)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2*1-15H;7-11H,1-6H3,(H,16,17,18);7H,3-6H2,1-2H3,(H,12,13,14)/q2*+1;;/p-2
InChIKeyLHMFQTOLZJBGIM-UHFFFAOYSA-L
MW1041.48 g/mol
LogP14.45
Rot. Bonds12

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 159352341) has the molecular formula C61H68O7S4 and a molecular weight of 1041.48 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID159352341
Molecular FormulaC61H68O7S4
Molecular Weight1041.48 g/mol
Exact Mass1040.38
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H24O3S.C10H16O4S/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)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2*1-15H;7-11H,1-6H3,(H,16,17,18);7H,3-6H2,1-2H3,(H,12,13,14)/q2*+1;;/p-2
InChIKeyLHMFQTOLZJBGIM-UHFFFAOYSA-L
XLogP14.45
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.48
LogP ≤ 514.45
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;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate (CID 159352341) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.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;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is LHMFQTOLZJBGIM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C15H24O3S.C10H16O4S/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)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2*1-15H;7-11H,1-6H3,(H,16,17,18);7H,3-6H2,1-2H3,(H,12,13,14)/q2*+1;;/p-2.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1041.48 g/mol, XLogP of 14.45, 12 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;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 159352341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).