2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C88H116F2O18S2 — CID 160984448

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C2CC3CCC2O3)CCCC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H26O3.C18H15S.C17H28O3.C14H16O4.C12H16O3.C9H16F2O5S/c1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(18)20-17(9-5-6-10-17)13-11-12-7-8-14(13)19-12;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h8-11H,5-7,12-13H2,1-4H3;1-15H;12-14H,4-11H2,1-3H3;5-7H,4,8H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
InChIKeySZYAXMAWXICLBA-UHFFFAOYSA-M
MW1564.01 g/mol
LogP20.29
Rot. Bonds23

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 160984448) has the molecular formula C88H116F2O18S2 and a molecular weight of 1564.01 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID160984448
Molecular FormulaC88H116F2O18S2
Molecular Weight1564.01 g/mol
Exact Mass1562.76
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C2CC3CCC2O3)CCCC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H26O3.C18H15S.C17H28O3.C14H16O4.C12H16O3.C9H16F2O5S/c1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(18)20-17(9-5-6-10-17)13-11-12-7-8-14(13)19-12;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h8-11H,5-7,12-13H2,1-4H3;1-15H;12-14H,4-11H2,1-3H3;5-7H,4,8H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
InChIKeySZYAXMAWXICLBA-UHFFFAOYSA-M
XLogP20.29
TPSA253.69 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.01
LogP ≤ 520.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 160984448) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C2CC3CCC2O3)CCCC1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is SZYAXMAWXICLBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O3.C18H15S.C17H28O3.C14H16O4.C12H16O3.C9H16F2O5S/c1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(18)20-17(9-5-6-10-17)13-11-12-7-8-14(13)19-12;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h8-11H,5-7,12-13H2,1-4H3;1-15H;12-14H,4-11H2,1-3H3;5-7H,4,8H2,1-3H3;5-8,13H,4H2,1-3H3;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1564.01 g/mol, XLogP of 20.29, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 160984448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).