tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium

C138H152F10O28S10 — CID 160809288

IUPACtris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium
SMILESC.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H23OS.C19H15S.C18H13OS.C18H14OS.C18H13S.2C9H16F2O5S.3C8H14F2O5S.CH4/c1-22(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;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;3*1-4-5(2)7(11)15-6(3)8(9,10)16(12,13)14;/h4-17H,1-3H3;1-13H,14H2;1-13H;1-14H;1-13H;2*6H,5H2,1-4H3,(H,13,14,15);3*5-6H,4H2,1-3H3,(H,12,13,14);1H4/q3*+1;;+1;;;;;;/p-4
InChIKeySECJELQXDHPCHV-UHFFFAOYSA-J
MW2769.36 g/mol
LogP32.68
Rot. Bonds35

About tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium

tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium (PubChem CID 160809288) has the molecular formula C138H152F10O28S10 and a molecular weight of 2769.36 g/mol. Its IUPAC name is tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium.

Molecular Properties

Compound Nametris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium
PubChem CID160809288
Molecular FormulaC138H152F10O28S10
Molecular Weight2769.36 g/mol
Exact Mass2766.75
IUPAC Nametris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium
SMILESC.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H23OS.C19H15S.C18H13OS.C18H14OS.C18H13S.2C9H16F2O5S.3C8H14F2O5S.CH4/c1-22(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;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;3*1-4-5(2)7(11)15-6(3)8(9,10)16(12,13)14;/h4-17H,1-3H3;1-13H,14H2;1-13H;1-14H;1-13H;2*6H,5H2,1-4H3,(H,13,14,15);3*5-6H,4H2,1-3H3,(H,12,13,14);1H4/q3*+1;;+1;;;;;;/p-4
InChIKeySECJELQXDHPCHV-UHFFFAOYSA-J
XLogP32.68
TPSA456.19 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002769.36
LogP ≤ 532.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium with MolForge

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Related Compounds

5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158022280
3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 162256749
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-methylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,2-dimethylbutanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-methylbutanoate;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthrene-5,10-diium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthrene-5,10-diium-5-ylphenyl) 2-methylbutanoate
CID 161155425
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160548889
(4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate
CID 159299172
tris(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);tris(10-phenylphenoxathiin-10-ium)
CID 159044578
tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 159656316
bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;methane;(2-methyl-1-phenylpropyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate
CID 160886583
(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 158906179
2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoropropane-1-sulfonate
CID 161050719

Frequently Asked Questions

What is the IUPAC name of tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium?
The IUPAC name of tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium (CID 160809288) is tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium.
What is the SMILES notation for tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium?
The canonical SMILES for tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium is C.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium?
The InChIKey is SECJELQXDHPCHV-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23OS.C19H15S.C18H13OS.C18H14OS.C18H13S.2C9H16F2O5S.3C8H14F2O5S.CH4/c1-22(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;1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;3*1-4-5(2)7(11)15-6(3)8(9,10)16(12,13)14;/h4-17H,1-3H3;1-13H,14H2;1-13H;1-14H;1-13H;2*6H,5H2,1-4H3,(H,13,14,15);3*5-6H,4H2,1-3H3,(H,12,13,14);1H4/q3*+1;;+1;;;;;;/p-4.
What are the key properties of tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium?
tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium has a molecular weight of 2769.36 g/mol, XLogP of 32.68, 35 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-difluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-hydroxyphenyl)-diphenylsulfanium;methane;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;10-phenyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 160809288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).