2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium

C78H95F9O15S3 — CID 158185394

IUPAC2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCC(O)C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc2cc(OCCO)ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H30O2.C18H15S.C16H20O2.C15H16F6O8S2.C9H15F3O3/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-5-15-11-16(18-9-8-17)7-6-14(15)10-13;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-4-8(2,3)7(14)15-5-6(13)9(10,11)12/h11-15,18H,5-10H2,1-4H3;1-15H;4-7,10-12,17H,3,8-9H2,1-2H3;5-8H,4H2,1-3H3,(H,23,24,25);6,13H,4-5H2,1-3H3/q;+1;;;/p-1
InChIKeyFZBTXMBNJVGKLY-UHFFFAOYSA-M
MW1539.79 g/mol
LogP19.21
Rot. Bonds26

About 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158185394) has the molecular formula C78H95F9O15S3 and a molecular weight of 1539.79 g/mol. Its IUPAC name is 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158185394
Molecular FormulaC78H95F9O15S3
Molecular Weight1539.79 g/mol
Exact Mass1538.57
IUPAC Name2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCC(O)C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc2cc(OCCO)ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H30O2.C18H15S.C16H20O2.C15H16F6O8S2.C9H15F3O3/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-5-15-11-16(18-9-8-17)7-6-14(15)10-13;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-4-8(2,3)7(14)15-5-6(13)9(10,11)12/h11-15,18H,5-10H2,1-4H3;1-15H;4-7,10-12,17H,3,8-9H2,1-2H3;5-8H,4H2,1-3H3,(H,23,24,25);6,13H,4-5H2,1-3H3/q;+1;;;/p-1
InChIKeyFZBTXMBNJVGKLY-UHFFFAOYSA-M
XLogP19.21
TPSA229.16 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.79
LogP ≤ 519.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
1-Butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexyl 2,2-dimethylbutanoate;3-[4-(4,4-dimethyl-3-oxohexanoyl)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 123430150
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 123694422
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 140157097
1,1-Difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid
CID 147961249
2-[6-(4-Diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594436
Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
CID 157058203
Benzene;benzenesulfonylbenzene;benzylbenzene;1,1'-biphenyl;diphenylmethanone;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;perylene;phenoxybenzene;phenylsulfanylbenzene
CID 157096595
Hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid
CID 157127959
2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157154254

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158185394) is 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OCC(O)C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc2cc(OCCO)ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is FZBTXMBNJVGKLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30O2.C18H15S.C16H20O2.C15H16F6O8S2.C9H15F3O3/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-5-15-11-16(18-9-8-17)7-6-14(15)10-13;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-4-8(2,3)7(14)15-5-6(13)9(10,11)12/h11-15,18H,5-10H2,1-4H3;1-15H;4-7,10-12,17H,3,8-9H2,1-2H3;5-8H,4H2,1-3H3,(H,23,24,25);6,13H,4-5H2,1-3H3/q;+1;;;/p-1.
What are the key properties of 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1539.79 g/mol, XLogP of 19.21, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-ylnaphthalen-2-yl)oxyethanol;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158185394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).