1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C83H103F7O13S2 — CID 165094914

IUPAC1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)c(F)c1.CCC(C)c1ccc(OC2(C)CCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H28F6O7S.C18H25FO3.C18H13OS.C16H24O.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-5-17(2,3)16(20)21-13-8-9-15(14(19)12-13)22-18(4)10-6-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-3-8(2)9-5-4-6-10(11)7-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);8-9,12H,5-7,10-11H2,1-4H3;1-13H;7-10,13H,4-6,11-12H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1
InChIKeyXIGFTYJKWYUOMB-UHFFFAOYSA-M
MW1505.84 g/mol
LogP21.84
Rot. Bonds19

About 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 165094914) has the molecular formula C83H103F7O13S2 and a molecular weight of 1505.84 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID165094914
Molecular FormulaC83H103F7O13S2
Molecular Weight1505.84 g/mol
Exact Mass1504.67
IUPAC Name1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)c(F)c1.CCC(C)c1ccc(OC2(C)CCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H28F6O7S.C18H25FO3.C18H13OS.C16H24O.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-5-17(2,3)16(20)21-13-8-9-15(14(19)12-13)22-18(4)10-6-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-3-8(2)9-5-4-6-10(11)7-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);8-9,12H,5-7,10-11H2,1-4H3;1-13H;7-10,13H,4-6,11-12H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1
InChIKeyXIGFTYJKWYUOMB-UHFFFAOYSA-M
XLogP21.84
TPSA184.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.84
LogP ≤ 521.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
2-(1-Adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 157097901
1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene
CID 157194899
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157203090
1-Butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;10-phenylphenoxathiin-10-ium
CID 157378898
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157541040
Butan-2-ylbenzene;4-butan-2-ylphenol;1-butan-2-yl-4-(1-propan-2-ylcyclopentyl)oxybenzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157558946
Bis(2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate);bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 157837127
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(2-ethyl-3-methyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 157851074

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The IUPAC name of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 165094914) is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The canonical SMILES for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)c(F)c1.CCC(C)c1ccc(OC2(C)CCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The InChIKey is XIGFTYJKWYUOMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28F6O7S.C18H25FO3.C18H13OS.C16H24O.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-5-17(2,3)16(20)21-13-8-9-15(14(19)12-13)22-18(4)10-6-7-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-3-8(2)9-5-4-6-10(11)7-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);8-9,12H,5-7,10-11H2,1-4H3;1-13H;7-10,13H,4-6,11-12H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1.
What are the key properties of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1505.84 g/mol, XLogP of 21.84, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 165094914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).