2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C82H110F2O17S2 — CID 158617342

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H24O3.C14H16O4.C13H24O2.C12H16O3.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;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/h1-15H;8-11H,7H2,1-6H3;5-7H,4,8H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;;/p-1
InChIKeyHXNZBYVPPBXNSO-UHFFFAOYSA-M
MW1469.89 g/mol
LogP19.60
Rot. Bonds22

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158617342) has the molecular formula C82H110F2O17S2 and a molecular weight of 1469.89 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158617342
Molecular FormulaC82H110F2O17S2
Molecular Weight1469.89 g/mol
Exact Mass1468.72
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H24O3.C14H16O4.C13H24O2.C12H16O3.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;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/h1-15H;8-11H,7H2,1-6H3;5-7H,4,8H2,1-3H3;5-10H2,1-4H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;;/p-1
InChIKeyHXNZBYVPPBXNSO-UHFFFAOYSA-M
XLogP19.60
TPSA244.46 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.89
LogP ≤ 519.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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'}

Analyze 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Related Compounds

2-[4-Bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157086836
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
2-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
CID 157296665
CID 157296665
CID 157383316
CID 157383316
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157459480
4-Butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 157476163
3-[4-[12-(2,2-Dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 157484326
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157720416
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157735818
9,9-Bis[4-[2-(methoxymethoxy)ethoxy]phenyl]fluorene;9,9-bis[4-(methoxymethoxy)phenyl]fluorene;[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate;[4-[4-[4-(methoxymethoxy)benzoyl]oxyphenoxy]phenyl] 4-(methoxymethoxy)benzoate;[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate;[4-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(methoxymethoxy)benzoate;1-(methoxymethoxy)-4-[4-(methoxymethoxy)phenoxy]benzene;1-(methoxymethoxy)-4-[2-[4-(methoxymethoxy)phenyl]propan-2-yl]benzene;1-(methoxymethoxy)-4-[4-(methoxymethoxy)phenyl]sulfonylbenzene;1-(methoxymethoxy)-4-[1,1,1-trifluoro-2-[4-(methoxymethoxy)phenyl]propan-2-yl]benzene
CID 157925615
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(7-methyl-6,8,9,10-tetrahydro-5H-benzo[8]annulen-7-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157965248

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158617342) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 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)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is HXNZBYVPPBXNSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H24O3.C14H16O4.C13H24O2.C12H16O3.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;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/h1-15H;8-11H,7H2,1-6H3;5-7H,4,8H2,1-3H3;5-10H2,1-4H3;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;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1469.89 g/mol, XLogP of 19.60, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158617342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).