bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C120H156F6O7S3+2 — CID 159121230

IUPACbis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C28H38F6O3S.2C25H38.2C21H21O2S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;2*1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;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/h17-21H,2-16H2,1H3;2*17-18,20-22H,2-16H2,1H3;2*4-15H,1-3H3/q;;;2*+1
InChIKeyKFSIOZXXGMOOJP-UHFFFAOYSA-N
MW1920.75 g/mol
LogP35.91
Rot. Bonds24

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 159121230) has the molecular formula C120H156F6O7S3+2 and a molecular weight of 1920.75 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID159121230
Molecular FormulaC120H156F6O7S3+2
Molecular Weight1920.75 g/mol
Exact Mass1919.09
IUPAC Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C28H38F6O3S.2C25H38.2C21H21O2S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;2*1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;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/h17-21H,2-16H2,1H3;2*17-18,20-22H,2-16H2,1H3;2*4-15H,1-3H3/q;;;2*+1
InChIKeyKFSIOZXXGMOOJP-UHFFFAOYSA-N
XLogP35.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001920.75
LogP ≤ 535.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 159121230) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is KFSIOZXXGMOOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O3S.2C25H38.2C21H21O2S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;2*1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;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/h17-21H,2-16H2,1H3;2*17-18,20-22H,2-16H2,1H3;2*4-15H,1-3H3/q;;;2*+1.
What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 1920.75 g/mol, XLogP of 35.91, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,3,5-tricyclohexyl-2-methylbenzene);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 159121230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).