4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid

C89H131F12NO25S7 — CID 157122885

IUPAC4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C18H30O3S.C16H20F6O5S2.C14H23F2NO4S.C14H20F2O4S.C14H22O3S.C13H16F2O6S/c1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)11-6-5-7-12(10(3)4)13(11)8-28(23,24)15(19,20)14(17,18)16(21,22)29(25,26)27;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12/h10-11H,1-9H3,(H,19,20,21);5-7,9-10H,8H2,1-4H3,(H,25,26,27);11-12H,1-10H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);7-9H,1-6H3,(H,15,16,17);7-9H,1-6H2,(H,18,19,20)
InChIKeyAIEIRAACJMUMID-UHFFFAOYSA-N
MW2067.45 g/mol
LogP20.31
Rot. Bonds23

About 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid

4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid (PubChem CID 157122885) has the molecular formula C89H131F12NO25S7 and a molecular weight of 2067.45 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid
PubChem CID157122885
Molecular FormulaC89H131F12NO25S7
Molecular Weight2067.45 g/mol
Exact Mass2065.69
IUPAC Name4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C18H30O3S.C16H20F6O5S2.C14H23F2NO4S.C14H20F2O4S.C14H22O3S.C13H16F2O6S/c1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)11-6-5-7-12(10(3)4)13(11)8-28(23,24)15(19,20)14(17,18)16(21,22)29(25,26)27;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12/h10-11H,1-9H3,(H,19,20,21);5-7,9-10H,8H2,1-4H3,(H,25,26,27);11-12H,1-10H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);7-9H,1-6H3,(H,15,16,17);7-9H,1-6H2,(H,18,19,20)
InChIKeyAIEIRAACJMUMID-UHFFFAOYSA-N
XLogP20.31
TPSA441.11 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002067.45
LogP ≤ 520.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate;2,4,6-tricyclohexylbenzenesulfinate;tris(triphenylsulfanium)
CID 157213011
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
CID 158189175
3,5-Bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 158428857
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;fluoromethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,2,2,2-tetrafluoroethyl 4-oxoadamantane-1-carboxylate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
CID 158821432
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
CID 160465570
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
CID 160724178
(2,6-Ditert-butylphenyl) hydrogen sulfate;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 161529765
2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;hexakis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 161727609
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
CID 162039137

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?
The IUPAC name of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid (CID 157122885) is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid.
What is the SMILES notation for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?
The canonical SMILES for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid is CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?
The InChIKey is AIEIRAACJMUMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C16H20F6O5S2.C14H23F2NO4S.C14H20F2O4S.C14H22O3S.C13H16F2O6S/c1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)11-6-5-7-12(10(3)4)13(11)8-28(23,24)15(19,20)14(17,18)16(21,22)29(25,26)27;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12/h10-11H,1-9H3,(H,19,20,21);5-7,9-10H,8H2,1-4H3,(H,25,26,27);11-12H,1-10H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);7-9H,1-6H3,(H,15,16,17);7-9H,1-6H2,(H,18,19,20).
What are the key properties of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?
4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid has a molecular weight of 2067.45 g/mol, XLogP of 20.31, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid is sourced from PubChem (CID 157122885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).