3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium

C37H43F5O7S2 — CID 161454845

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESC=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C11H17F3O.C7H10F2O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5(6(10)14-2)3-15-4-7(8,9)16(11,12)13/h2-15H,1H3;7-9,15H,2-6H2,1H3;1,3-4H2,2H3,(H,11,12,13)/q+1;;/p-1
InChIKeyWBACRAUMDZWQPZ-UHFFFAOYSA-M
MW758.87 g/mol
LogP8.09
Rot. Bonds11

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 161454845) has the molecular formula C37H43F5O7S2 and a molecular weight of 758.87 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium
PubChem CID161454845
Molecular FormulaC37H43F5O7S2
Molecular Weight758.87 g/mol
Exact Mass758.24
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESC=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C11H17F3O.C7H10F2O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5(6(10)14-2)3-15-4-7(8,9)16(11,12)13/h2-15H,1H3;7-9,15H,2-6H2,1H3;1,3-4H2,2H3,(H,11,12,13)/q+1;;/p-1
InChIKeyWBACRAUMDZWQPZ-UHFFFAOYSA-M
XLogP8.09
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.87
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium with MolForge

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Related Compounds

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 159293333
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 160925378
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;tris(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate);1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;hexakis(triphenylsulfanium)
CID 158361546
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl propanoate;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane;[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] propanoate
CID 160693996
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
CID 161445701
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890
1-methoxypropan-2-yl acetate;(4-methylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 159160631
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
CID 91160976

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium (CID 161454845) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium is C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is WBACRAUMDZWQPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C11H17F3O.C7H10F2O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5(6(10)14-2)3-15-4-7(8,9)16(11,12)13/h2-15H,1H3;7-9,15H,2-6H2,1H3;1,3-4H2,2H3,(H,11,12,13)/q+1;;/p-1.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 758.87 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 161454845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).