bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate

C31H35F3O9S2 — CID 22901801

IUPACbis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H35O6S.CHF3O3S/c1-29(2,3)35-27(31)20-33-22-12-16-25(17-13-22)37(24-10-8-7-9-11-24)26-18-14-23(15-19-26)34-21-28(32)36-30(4,5)6;2-1(3,4)8(5,6)7/h7-19H,20-21H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyPMXHURRYIAVELX-UHFFFAOYSA-M
MW672.74 g/mol
LogP6.27
Rot. Bonds9

About bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate (PubChem CID 22901801) has the molecular formula C31H35F3O9S2 and a molecular weight of 672.74 g/mol. Its IUPAC name is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
PubChem CID22901801
Molecular FormulaC31H35F3O9S2
Molecular Weight672.74 g/mol
Exact Mass672.17
IUPAC Namebis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H35O6S.CHF3O3S/c1-29(2,3)35-27(31)20-33-22-12-16-25(17-13-22)37(24-10-8-7-9-11-24)26-18-14-23(15-19-26)34-21-28(32)36-30(4,5)6;2-1(3,4)8(5,6)7/h7-19H,20-21H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyPMXHURRYIAVELX-UHFFFAOYSA-M
XLogP6.27
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 56.27
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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Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate (CID 22901801) is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is PMXHURRYIAVELX-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.CHF3O3S/c1-29(2,3)35-27(31)20-33-22-12-16-25(17-13-22)37(24-10-8-7-9-11-24)26-18-14-23(15-19-26)34-21-28(32)36-30(4,5)6;2-1(3,4)8(5,6)7/h7-19H,20-21H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 672.74 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).