[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid

C50H58F3O8S2+ — CID 157454400

IUPAC[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCc3c4ccccc4cc4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C49H57O5S.CHF3O3S/c1-46(2,3)51-42-27-25-37(30-44(42)53-48(7,8)9)55(38-26-28-43(52-47(4,5)6)45(31-38)54-49(10,11)12)36-23-21-35(22-24-36)50-32-41-39-19-15-13-17-33(39)29-34-18-14-16-20-40(34)41;2-1(3,4)8(5,6)7/h13-31H,32H2,1-12H3;(H,5,6,7)/q+1;
InChIKeyBTEHHEOHVNZNCC-UHFFFAOYSA-N
MW908.13 g/mol
LogP13.77
Rot. Bonds10

About [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid

[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid (PubChem CID 157454400) has the molecular formula C50H58F3O8S2+ and a molecular weight of 908.13 g/mol. Its IUPAC name is [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
PubChem CID157454400
Molecular FormulaC50H58F3O8S2+
Molecular Weight908.13 g/mol
Exact Mass907.35
IUPAC Name[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCc3c4ccccc4cc4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C49H57O5S.CHF3O3S/c1-46(2,3)51-42-27-25-37(30-44(42)53-48(7,8)9)55(38-26-28-43(52-47(4,5)6)45(31-38)54-49(10,11)12)36-23-21-35(22-24-36)50-32-41-39-19-15-13-17-33(39)29-34-18-14-16-20-40(34)41;2-1(3,4)8(5,6)7/h13-31H,32H2,1-12H3;(H,5,6,7)/q+1;
InChIKeyBTEHHEOHVNZNCC-UHFFFAOYSA-N
XLogP13.77
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.13
LogP ≤ 513.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 171929909
bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 171924546
[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 162622753
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
CID 170523606
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
anthracen-9-ylmethyl acetate
CID 27876
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593

Frequently Asked Questions

What is the IUPAC name of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid?
The IUPAC name of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid (CID 157454400) is [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid.
What is the SMILES notation for [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid?
The canonical SMILES for [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid is CC(C)(C)Oc1ccc([S+](c2ccc(OCc3c4ccccc4cc4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid?
The InChIKey is BTEHHEOHVNZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57O5S.CHF3O3S/c1-46(2,3)51-42-27-25-37(30-44(42)53-48(7,8)9)55(38-26-28-43(52-47(4,5)6)45(31-38)54-49(10,11)12)36-23-21-35(22-24-36)50-32-41-39-19-15-13-17-33(39)29-34-18-14-16-20-40(34)41;2-1(3,4)8(5,6)7/h13-31H,32H2,1-12H3;(H,5,6,7)/q+1;.
What are the key properties of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid?
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid has a molecular weight of 908.13 g/mol, XLogP of 13.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 157454400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).