[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

C43H43F3O6S2 — CID 162622753

IUPAC[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccccc2OCCc2cccc3cc4ccccc4cc23)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H43O3S.CHF3O3S/c1-41(2,3)44-34-18-22-36(23-19-34)46(37-24-20-35(21-25-37)45-42(4,5)6)40-17-10-9-16-39(40)43-27-26-30-14-11-15-33-28-31-12-7-8-13-32(31)29-38(30)33;2-1(3,4)8(5,6)7/h7-25,28-29H,26-27H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyVQZHHCUTQOGRGK-UHFFFAOYSA-M
MW776.94 g/mol
LogP11.12
Rot. Bonds9

About [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 162622753) has the molecular formula C43H43F3O6S2 and a molecular weight of 776.94 g/mol. Its IUPAC name is [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID162622753
Molecular FormulaC43H43F3O6S2
Molecular Weight776.94 g/mol
Exact Mass776.25
IUPAC Name[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccccc2OCCc2cccc3cc4ccccc4cc23)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H43O3S.CHF3O3S/c1-41(2,3)44-34-18-22-36(23-19-34)46(37-24-20-35(21-25-37)45-42(4,5)6)40-17-10-9-16-39(40)43-27-26-30-14-11-15-33-28-31-12-7-8-13-32(31)29-38(30)33;2-1(3,4)8(5,6)7/h7-25,28-29H,26-27H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyVQZHHCUTQOGRGK-UHFFFAOYSA-M
XLogP11.12
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 162622577
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 171924546
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 171929909
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
CID 157454400
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 139785774
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561

Frequently Asked Questions

What is the IUPAC name of [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 162622753) is [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccccc2OCCc2cccc3cc4ccccc4cc23)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is VQZHHCUTQOGRGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H43O3S.CHF3O3S/c1-41(2,3)44-34-18-22-36(23-19-34)46(37-24-20-35(21-25-37)45-42(4,5)6)40-17-10-9-16-39(40)43-27-26-30-14-11-15-33-28-31-12-7-8-13-32(31)29-38(30)33;2-1(3,4)8(5,6)7/h7-25,28-29H,26-27H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 776.94 g/mol, XLogP of 11.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162622753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).