bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate

C32H37F3O9S2 — CID 18945727

IUPACbis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
SMILESCC(C)(C)OC(=O)COc1cccc([S+](c2ccccc2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C30H35O6S.C2H3F3O3S/c1-29(2,3)35-27(31)20-33-22-12-10-16-25(18-22)37(24-14-8-7-9-15-24)26-17-11-13-23(19-26)34-21-28(32)36-30(4,5)6;3-2(4,5)1-9(6,7)8/h7-19H,20-21H2,1-6H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyKKXDYWLLPZOLCI-UHFFFAOYSA-M
MW686.77 g/mol
LogP6.32
Rot. Bonds10

About bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate

bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945727) has the molecular formula C32H37F3O9S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945727
Molecular FormulaC32H37F3O9S2
Molecular Weight686.77 g/mol
Exact Mass686.18
IUPAC Namebis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
SMILESCC(C)(C)OC(=O)COc1cccc([S+](c2ccccc2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C30H35O6S.C2H3F3O3S/c1-29(2,3)35-27(31)20-33-22-12-10-16-25(18-22)37(24-14-8-7-9-15-24)26-17-11-13-23(19-26)34-21-28(32)36-30(4,5)6;3-2(4,5)1-9(6,7)8/h7-19H,20-21H2,1-6H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyKKXDYWLLPZOLCI-UHFFFAOYSA-M
XLogP6.32
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 56.32
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate (CID 18945727) is bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate is CC(C)(C)OC(=O)COc1cccc([S+](c2ccccc2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is KKXDYWLLPZOLCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C2H3F3O3S/c1-29(2,3)35-27(31)20-33-22-12-10-16-25(18-22)37(24-14-8-7-9-15-24)26-17-11-13-23(19-26)34-21-28(32)36-30(4,5)6;3-2(4,5)1-9(6,7)8/h7-19H,20-21H2,1-6H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 686.77 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).