1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

C116H105F20IO14S5-2 — CID 158049857

IUPAC1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.O=C(CC(C(=O)Oc1ccccc1)S(=O)(=O)[O-])Oc1ccccc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.O=S(=O)([O-])C1CC2CC1C1C3CCC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30I.3C18H15S.C16H14O7S.C12H18O3S.C7HF11O2.C5HF9O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;13-16(14,15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12;6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h9-16H,7-8H2,1-6H3;3*1-15H;1-10,14H,11H2,(H,19,20,21);6-12H,1-5H2,(H,13,14,15);(H,19,20);(H,15,16)/q-1;3*+1;;;;/p-4
InChIKeyFJIQCMBWMGRLBS-UHFFFAOYSA-J
MW2390.30 g/mol
LogP23.48
Rot. Bonds26

About 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (PubChem CID 158049857) has the molecular formula C116H105F20IO14S5-2 and a molecular weight of 2390.30 g/mol. Its IUPAC name is 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
PubChem CID158049857
Molecular FormulaC116H105F20IO14S5-2
Molecular Weight2390.30 g/mol
Exact Mass2388.48
IUPAC Name1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESCCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.O=C(CC(C(=O)Oc1ccccc1)S(=O)(=O)[O-])Oc1ccccc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.O=S(=O)([O-])C1CC2CC1C1C3CCC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30I.3C18H15S.C16H14O7S.C12H18O3S.C7HF11O2.C5HF9O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;13-16(14,15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12;6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h9-16H,7-8H2,1-6H3;3*1-15H;1-10,14H,11H2,(H,19,20,21);6-12H,1-5H2,(H,13,14,15);(H,19,20);(H,15,16)/q-1;3*+1;;;;/p-4
InChIKeyFJIQCMBWMGRLBS-UHFFFAOYSA-J
XLogP23.48
TPSA247.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002390.30
LogP ≤ 523.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-Acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 157304967
1-Adamantyl 3,3-difluorobutanoate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;diphenyliodanium;4,4-diphenyl-8-(1,1,2,2-tetrafluoropropyl)tricyclo[5.2.1.02,6]decane;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
CID 157412916
Bis(4-tert-butylphenyl)iodanium;tetrakis(2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 157755019
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(4-tert-butylphenyl)iodanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
CID 158351323
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3-(1-adamantyl)-1-fluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1-fluoroethanesulfonate;5,6-bis(cyclohexyloxycarbonyl)bicyclo[2.2.1]heptane-2-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium
CID 161004086
4-(Adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
CID 161073257
[4-(2,2-Dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2,2,5,5,6,6,6-heptafluorohexane-1-sulfonate;1,1,1,2,2,2-hexafluoroethane;methane;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 161795383
1,4-Dioxo-1,4-diphenoxybutane-2-sulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;methane;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 161961461

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The IUPAC name of 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (CID 158049857) is 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.
What is the SMILES notation for 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The canonical SMILES for 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.O=C(CC(C(=O)Oc1ccccc1)S(=O)(=O)[O-])Oc1ccccc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.O=S(=O)([O-])C1CC2CC1C1C3CCC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The InChIKey is FJIQCMBWMGRLBS-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H30I.3C18H15S.C16H14O7S.C12H18O3S.C7HF11O2.C5HF9O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;13-16(14,15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;8-2(1(19)20)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12;6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h9-16H,7-8H2,1-6H3;3*1-15H;1-10,14H,11H2,(H,19,20,21);6-12H,1-5H2,(H,13,14,15);(H,19,20);(H,15,16)/q-1;3*+1;;;;/p-4.
What are the key properties of 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate has a molecular weight of 2390.30 g/mol, XLogP of 23.48, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 158049857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).