2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)

C170H201F2O18S9+5 — CID 157056422

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
SMILESCC(C)(C)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC1CC2CCC1C2.CCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H21OS.2C22H23OS.C20H17S.C18H13OS.3C15H24O3S.C13H18F2O5S.C8H14/c1-22(2,3)23-16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24;2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-6-4-7-2-3-8(6)5-7/h4-15H,1-3H3;2*4-17H,1-3H3;3-14H,2H2,1H3;1-13H;3*7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,17,18,19);6-8H,2-5H2,1H3/q5*+1;;;;;
InChIKeyAAUSDIVUNOXWOQ-UHFFFAOYSA-N
MW2859.06 g/mol
LogP47.59
Rot. Bonds29

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid) (PubChem CID 157056422) has the molecular formula C170H201F2O18S9+5 and a molecular weight of 2859.06 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid).

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
PubChem CID157056422
Molecular FormulaC170H201F2O18S9+5
Molecular Weight2859.06 g/mol
Exact Mass2856.22
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
SMILESCC(C)(C)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC1CC2CCC1C2.CCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H21OS.2C22H23OS.C20H17S.C18H13OS.3C15H24O3S.C13H18F2O5S.C8H14/c1-22(2,3)23-16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24;2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-6-4-7-2-3-8(6)5-7/h4-15H,1-3H3;2*4-17H,1-3H3;3-14H,2H2,1H3;1-13H;3*7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,17,18,19);6-8H,2-5H2,1H3/q5*+1;;;;;
InChIKeyAAUSDIVUNOXWOQ-UHFFFAOYSA-N
XLogP47.59
TPSA280.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms199
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002859.06
LogP ≤ 547.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid) (CID 157056422) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid).
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid) is CC(C)(C)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC1CC2CCC1C2.CCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?
The InChIKey is AAUSDIVUNOXWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21OS.2C22H23OS.C20H17S.C18H13OS.3C15H24O3S.C13H18F2O5S.C8H14/c1-22(2,3)23-16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24;2*1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-6-4-7-2-3-8(6)5-7/h4-15H,1-3H3;2*4-17H,1-3H3;3-14H,2H2,1H3;1-13H;3*7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,17,18,19);6-8H,2-5H2,1H3/q5*+1;;;;;.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid) has a molecular weight of 2859.06 g/mol, XLogP of 47.59, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid) is sourced from PubChem (CID 157056422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).