1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium

C100H143F5O18S4 — CID 159202589

IUPAC1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24O2.C19H22O7S2.C18H15S.C12H16O3.C10H14O.C9H13F5O5S.10CH4/c1-5-22(3,4)21(23)24-15(2)16-10-11-19-13-17-8-6-7-9-18(17)14-20(19)12-16;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;/h6-15H,5H2,1-4H3;6-13H,5H2,1-4H3;1-15H;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);10*1H4/q;;+1;;;;;;;;;;;;;/p-1
InChIKeyKPMCBZQVRLPSCY-UHFFFAOYSA-M
MW1856.48 g/mol
LogP28.01
Rot. Bonds24

About 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium

1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium (PubChem CID 159202589) has the molecular formula C100H143F5O18S4 and a molecular weight of 1856.48 g/mol. Its IUPAC name is 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium.

Molecular Properties

Compound Name1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium
PubChem CID159202589
Molecular FormulaC100H143F5O18S4
Molecular Weight1856.48 g/mol
Exact Mass1854.91
IUPAC Name1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24O2.C19H22O7S2.C18H15S.C12H16O3.C10H14O.C9H13F5O5S.10CH4/c1-5-22(3,4)21(23)24-15(2)16-10-11-19-13-17-8-6-7-9-18(17)14-20(19)12-16;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;/h6-15H,5H2,1-4H3;6-13H,5H2,1-4H3;1-15H;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);10*1H4/q;;+1;;;;;;;;;;;;;/p-1
InChIKeyKPMCBZQVRLPSCY-UHFFFAOYSA-M
XLogP28.01
TPSA280.37 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.48
LogP ≤ 528.01
H-Bond Donors ≤ 52
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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(4-Fluorophenyl)methyl 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]ethyl]benzoate
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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
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5-[2-[3-Carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid
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CID 140157097
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
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
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;6-butan-2-ylnaphthalen-2-ol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethanesulfonate;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157227225
4-[2-(4-Butan-2-yl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;1-butan-2-yl-5-(1-methoxyethoxy)naphthalene;5-butan-2-ylnaphthalen-1-ol;3-(5-butan-2-ylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;methyl 5-butan-2-yl-2-(1-ethoxyethoxy)benzoate;methyl 5-butan-2-yl-2-hydroxybenzoate;tris(triphenylsulfanium)
CID 157239278
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

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium?
The IUPAC name of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium (CID 159202589) is 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium.
What is the SMILES notation for 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium?
The canonical SMILES for 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium?
The InChIKey is KPMCBZQVRLPSCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24O2.C19H22O7S2.C18H15S.C12H16O3.C10H14O.C9H13F5O5S.10CH4/c1-5-22(3,4)21(23)24-15(2)16-10-11-19-13-17-8-6-7-9-18(17)14-20(19)12-16;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;/h6-15H,5H2,1-4H3;6-13H,5H2,1-4H3;1-15H;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);10*1H4/q;;+1;;;;;;;;;;;;;/p-1.
What are the key properties of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium?
1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium has a molecular weight of 1856.48 g/mol, XLogP of 28.01, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;methyl 5-butan-2-yl-2-hydroxybenzoate;triphenylsulfanium is sourced from PubChem (CID 159202589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).