bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

C81H96F2O12S5 — CID 158144849

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 158144849) has the molecular formula C81H96F2O12S5 and a molecular weight of 1459.98 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 158144849
• Molecular Formula: C81H96F2O12S5
• Molecular Weight: 1459.98 g/mol
• Exact Mass: 1458.55
• IUPAC Name: bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C25H36F2O6S2.C21H21O2S.C20H17OS.C15H24O3S/c26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;1-12,21H,13-14H2;7-11H,1-6H3,(H,16,17,18)/q;2*+1;/p-2
• InChIKey: FUJRUSSUPPRNGU-UHFFFAOYSA-L
• XLogP: 20.97
• TPSA: 196.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.98
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 158144849) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.O=S(=O)([O-])C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is FUJRUSSUPPRNGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H36F2O6S2.C21H21O2S.C20H17OS.C15H24O3S/c26-25(27,34(28,29)30)35(31,32)33-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h16-20H,1-15H2,(H,28,29,30);4-15H,1-3H3;1-12,21H,13-14H2;7-11H,1-6H3,(H,16,17,18)/q;2*+1;/p-2.

What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1459.98 g/mol, XLogP of 20.97, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 158144849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).