bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium

C115H142F4O17S4 — CID 157496353

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESC.C.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C26H29O3S.C24H23O3S.2C14H20F2O5S.C14H14.C11H16.C10H14O.2CH4/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;2*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(11)7-5-9;;/h5-18H,4,19-20H2,1-3H3;3-16H,1,17-18H2,2H3;2*8-11H,2-7H2,1H3,(H,18,19,20);3-10H,1-2H3;5-8,10H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*1H4/q2*+1;;;;;;;/p-2
InChIKeyBXWLOYHPEBXQRV-UHFFFAOYSA-L
MW2000.64 g/mol
LogP27.71
Rot. Bonds29

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 157496353) has the molecular formula C115H142F4O17S4 and a molecular weight of 2000.64 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID157496353
Molecular FormulaC115H142F4O17S4
Molecular Weight2000.64 g/mol
Exact Mass1998.91
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESC.C.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C26H29O3S.C24H23O3S.2C14H20F2O5S.C14H14.C11H16.C10H14O.2CH4/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;2*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(11)7-5-9;;/h5-18H,4,19-20H2,1-3H3;3-16H,1,17-18H2,2H3;2*8-11H,2-7H2,1H3,(H,18,19,20);3-10H,1-2H3;5-8,10H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*1H4/q2*+1;;;;;;;/p-2
InChIKeyBXWLOYHPEBXQRV-UHFFFAOYSA-L
XLogP27.71
TPSA258.29 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.64
LogP ≤ 527.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate);1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;tris((4-methylphenyl)-diphenylsulfanium);(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157120580
4-Butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157160580
1-Butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-4-(2-methyl-1-propan-2-yloxypropoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157174031
Bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-lambda4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde
CID 157188628
2-[3-Butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
CID 157194131
4-[2-Cyclohexyl-1-(4-ethylphenoxy)ethoxy]oxane;2-(1-cyclopentyloxy-3,3-dimethylbutoxy)-6-ethylnaphthalene;1,1-difluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate;1,2-dihydroacenaphthylene;bis(4-ethylphenol);triphenylsulfanium
CID 157217522
1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene
CID 157220908
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
bis(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2,3-dihydro-1H-inden-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;tris(triphenylsulfanium)
CID 157261977
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
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
CID 157341507
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157364320

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium (CID 157496353) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium is C.C.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is BXWLOYHPEBXQRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H29O3S.C24H23O3S.2C14H20F2O5S.C14H14.C11H16.C10H14O.2CH4/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;2*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(11)7-5-9;;/h5-18H,4,19-20H2,1-3H3;3-16H,1,17-18H2,2H3;2*8-11H,2-7H2,1H3,(H,18,19,20);3-10H,1-2H3;5-8,10H,4H2,1-3H3;4-8,11H,3H2,1-2H3;2*1H4/q2*+1;;;;;;;/p-2.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 2000.64 g/mol, XLogP of 27.71, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157496353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).