(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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

C139H154F20O29S8 — CID 162259612

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C22H23OS.C22H23S.C21H21S.4C11H13F5O7S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*12-10(13,14)9(11(15,16)24(20,21)22)23-8(19)6-4-2-1-3-5(6)7(17)18/h10-21H,1-9H3;4-17H,1-3H3;4-17H,1-3H3;4-15H,1-3H3;4*5-6,9H,1-4H2,(H,17,18)(H,20,21,22)/q4*+1;;;;/p-4
InChIKeyZZBCMLPETZLLLS-UHFFFAOYSA-J
MW2925.23 g/mol
LogP32.38
Rot. Bonds33

About (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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

(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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 (PubChem CID 162259612) has the molecular formula C139H154F20O29S8 and a molecular weight of 2925.23 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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
PubChem CID162259612
Molecular FormulaC139H154F20O29S8
Molecular Weight2925.23 g/mol
Exact Mass2922.80
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C30H39S.C22H23OS.C22H23S.C21H21S.4C11H13F5O7S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*12-10(13,14)9(11(15,16)24(20,21)22)23-8(19)6-4-2-1-3-5(6)7(17)18/h10-21H,1-9H3;4-17H,1-3H3;4-17H,1-3H3;4-15H,1-3H3;4*5-6,9H,1-4H2,(H,17,18)(H,20,21,22)/q4*+1;;;;/p-4
InChIKeyZZBCMLPETZLLLS-UHFFFAOYSA-J
XLogP32.38
TPSA492.43 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002925.23
LogP ≤ 532.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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'}

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-[4-[(Z)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenyl]pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 89023071
1-[4-[3,4-Diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
CID 89201560
1-[4-[3-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2,3-dimethylpentan-2-yl]oxyphenyl]-4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzene
CID 89574404
[1,1,1,3,3-Pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 140941655
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
CID 157082172
2-[4-[[4-[1,1-Bis[2-(3-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-hydroxy-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-[1,1-bis[2-(4-oxo-1-adamantyl)ethoxy]ethyl]phenyl]-(4-tert-butylphenyl)sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
CID 157105077
Bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
CID 157113188
Tetrakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 157117504

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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 162259612) is (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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 is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)C1CCCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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?
The InChIKey is ZZBCMLPETZLLLS-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39S.C22H23OS.C22H23S.C21H21S.4C11H13F5O7S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;4*12-10(13,14)9(11(15,16)24(20,21)22)23-8(19)6-4-2-1-3-5(6)7(17)18/h10-21H,1-9H3;4-17H,1-3H3;4-17H,1-3H3;4-15H,1-3H3;4*5-6,9H,1-4H2,(H,17,18)(H,20,21,22)/q4*+1;;;;/p-4.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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?
(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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 has a molecular weight of 2925.23 g/mol, XLogP of 32.38, 33 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2-carboxycyclohexanecarbonyl)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 is sourced from PubChem (CID 162259612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).