bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate

C56H47F3O9S4 — CID 162232322

IUPACbis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc(C2(c3ccc(OC)c([S+](c4ccc(S(=O)(=O)c5ccc(C)cc5C)cc4)c4ccc(S(=O)(=O)c5ccc(C)cc5C)cc4)c3)c3ccccc3-c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C55H47O6S3.CHF3O3S/c1-36-15-31-53(38(3)33-36)63(56,57)45-26-22-43(23-27-45)62(44-24-28-46(29-25-44)64(58,59)54-32-16-37(2)34-39(54)4)52-35-41(19-30-51(52)61-6)55(40-17-20-42(60-5)21-18-40)49-13-9-7-11-47(49)48-12-8-10-14-50(48)55;2-1(3,4)8(5,6)7/h7-35H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyZVPBPRBTNBLIBZ-UHFFFAOYSA-M
MW1049.24 g/mol
LogP12.11
Rot. Bonds11

About bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate

bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 162232322) has the molecular formula C56H47F3O9S4 and a molecular weight of 1049.24 g/mol. Its IUPAC name is bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID162232322
Molecular FormulaC56H47F3O9S4
Molecular Weight1049.24 g/mol
Exact Mass1048.21
IUPAC Namebis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc(C2(c3ccc(OC)c([S+](c4ccc(S(=O)(=O)c5ccc(C)cc5C)cc4)c4ccc(S(=O)(=O)c5ccc(C)cc5C)cc4)c3)c3ccccc3-c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C55H47O6S3.CHF3O3S/c1-36-15-31-53(38(3)33-36)63(56,57)45-26-22-43(23-27-45)62(44-24-28-46(29-25-44)64(58,59)54-32-16-37(2)34-39(54)4)52-35-41(19-30-51(52)61-6)55(40-17-20-42(60-5)21-18-40)49-13-9-7-11-47(49)48-12-8-10-14-50(48)55;2-1(3,4)8(5,6)7/h7-35H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyZVPBPRBTNBLIBZ-UHFFFAOYSA-M
XLogP12.11
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.24
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
CID 87320577
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
9,9-bis(3,4-dimethylphenyl)fluorene;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 161144042
9,9-bis(4-methylphenyl)fluorene;methane;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 162192450
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685
9-[4-[4-[4-[4-[4-(3,4-dimethylphenyl)phenyl]-3,5-bis(3-methylphenyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)phenoxy]phenyl]-9-(4-methoxyphenyl)fluorene;1-[4-(3,4-dimethylphenyl)phenyl]-4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-(trifluoromethyl)phenyl]phenyl]-2,6-bis(3-methylphenyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzene;1-[4-(3,4-dimethylphenyl)phenyl]-4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)-5,6-diphenyl-3-[3-(trifluoromethyl)phenyl]benzene;9-[4-[4-[4-[4-[4-(3,4-dimethylphenyl)phenyl]-5-(3-methylphenyl)-2,3-diphenyl-6-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)phenoxy]phenyl]-9-(4-methoxyphenyl)fluorene;methane;methanesulfonic acid;tetrakis(sulfur trioxide)
CID 162059847
9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518

Frequently Asked Questions

What is the IUPAC name of bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate (CID 162232322) is bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate is COc1ccc(C2(c3ccc(OC)c([S+](c4ccc(S(=O)(=O)c5ccc(C)cc5C)cc4)c4ccc(S(=O)(=O)c5ccc(C)cc5C)cc4)c3)c3ccccc3-c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is ZVPBPRBTNBLIBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H47O6S3.CHF3O3S/c1-36-15-31-53(38(3)33-36)63(56,57)45-26-22-43(23-27-45)62(44-24-28-46(29-25-44)64(58,59)54-32-16-37(2)34-39(54)4)52-35-41(19-30-51(52)61-6)55(40-17-20-42(60-5)21-18-40)49-13-9-7-11-47(49)48-12-8-10-14-50(48)55;2-1(3,4)8(5,6)7/h7-35H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate?
bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 1049.24 g/mol, XLogP of 12.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,4-dimethylphenyl)sulfonylphenyl]-[2-methoxy-5-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162232322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).