2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C72H89F3O15S2 — CID 157124793

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(CC)c1ccc(F)cc1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H23FO2.C16H18O3.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-15(3,4)14(18)19-16(5,7-2)12-8-10-13(17)11-9-12;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;8-11H,6-7H2,1-5H3;5-10,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
InChIKeyAIJOXSJWUHKSCX-UHFFFAOYSA-M
MW1315.62 g/mol
LogP15.64
Rot. Bonds19

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157124793) has the molecular formula C72H89F3O15S2 and a molecular weight of 1315.62 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157124793
Molecular FormulaC72H89F3O15S2
Molecular Weight1315.62 g/mol
Exact Mass1314.56
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(CC)c1ccc(F)cc1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H23FO2.C16H18O3.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-15(3,4)14(18)19-16(5,7-2)12-8-10-13(17)11-9-12;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;8-11H,6-7H2,1-5H3;5-10,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
InChIKeyAIJOXSJWUHKSCX-UHFFFAOYSA-M
XLogP15.64
TPSA218.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.62
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157124793) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)(CC)c1ccc(F)cc1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is AIJOXSJWUHKSCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H23FO2.C16H18O3.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-15(3,4)14(18)19-16(5,7-2)12-8-10-13(17)11-9-12;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;8-11H,6-7H2,1-5H3;5-10,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1315.62 g/mol, XLogP of 15.64, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;2-(4-fluorophenyl)butan-2-yl 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157124793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).