[9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid

C42H36F3O7S2+ — CID 87320621

IUPAC[9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc3c(c2)C(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2-3)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C41H35O4S.CHF3O3S/c1-42-30-13-9-28(10-14-30)41(29-11-15-31(43-2)16-12-29)39-8-6-5-7-37(39)38-26-25-36(27-40(38)41)46(34-21-17-32(44-3)18-22-34)35-23-19-33(45-4)20-24-35;2-1(3,4)8(5,6)7/h5-27H,1-4H3;(H,5,6,7)/q+1;
InChIKeyWZZSREOBUDSQEZ-UHFFFAOYSA-N
MW773.87 g/mol
LogP9.57
Rot. Bonds9

About [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid

[9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid (PubChem CID 87320621) has the molecular formula C42H36F3O7S2+ and a molecular weight of 773.87 g/mol. Its IUPAC name is [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid
PubChem CID87320621
Molecular FormulaC42H36F3O7S2+
Molecular Weight773.87 g/mol
Exact Mass773.18
IUPAC Name[9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc3c(c2)C(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2-3)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C41H35O4S.CHF3O3S/c1-42-30-13-9-28(10-14-30)41(29-11-15-31(43-2)16-12-29)39-8-6-5-7-37(39)38-26-25-36(27-40(38)41)46(34-21-17-32(44-3)18-22-34)35-23-19-33(45-4)20-24-35;2-1(3,4)8(5,6)7/h5-27H,1-4H3;(H,5,6,7)/q+1;
InChIKeyWZZSREOBUDSQEZ-UHFFFAOYSA-N
XLogP9.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.87
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 23557757
9-(4-Methoxyphenyl)-9-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 57595073
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
9-[4-[2-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]-9-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]fluorene
CID 57887371
9,9-Bis[4-[4-(4-fluorophenyl)sulfonylphenoxy]phenyl]fluorene
CID 57887374
1-[4-[4-[2-[4-[4-(4-Benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57903589
5-[[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
CID 57903607
1-[4-[4-[2-[4-[4-(4-Ethylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57925324
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 58027920
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-phenylmethoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 58133162

Frequently Asked Questions

What is the IUPAC name of [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid?
The IUPAC name of [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid (CID 87320621) is [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid.
What is the SMILES notation for [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid?
The canonical SMILES for [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid is COc1ccc([S+](c2ccc(OC)cc2)c2ccc3c(c2)C(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2-3)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid?
The InChIKey is WZZSREOBUDSQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35O4S.CHF3O3S/c1-42-30-13-9-28(10-14-30)41(29-11-15-31(43-2)16-12-29)39-8-6-5-7-37(39)38-26-25-36(27-40(38)41)46(34-21-17-32(44-3)18-22-34)35-23-19-33(45-4)20-24-35;2-1(3,4)8(5,6)7/h5-27H,1-4H3;(H,5,6,7)/q+1;.
What are the key properties of [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid?
[9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid has a molecular weight of 773.87 g/mol, XLogP of 9.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-bis(4-methoxyphenyl)fluoren-2-yl]-bis(4-methoxyphenyl)sulfanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).