(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate

C32H37F3O9S2 — CID 22901797

IUPAC(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H37O6S.CHF3O3S/c1-22-9-8-10-27(19-22)38(25-15-11-23(12-16-25)34-20-28(32)36-30(2,3)4)26-17-13-24(14-18-26)35-21-29(33)37-31(5,6)7;2-1(3,4)8(5,6)7/h8-19H,20-21H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyOGRFXOVTZUQIEP-UHFFFAOYSA-M
MW686.77 g/mol
LogP6.58
Rot. Bonds9

About (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate

(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 22901797) has the molecular formula C32H37F3O9S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID22901797
Molecular FormulaC32H37F3O9S2
Molecular Weight686.77 g/mol
Exact Mass686.18
IUPAC Name(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H37O6S.CHF3O3S/c1-22-9-8-10-27(19-22)38(25-15-11-23(12-16-25)34-20-28(32)36-30(2,3)4)26-17-13-24(14-18-26)35-21-29(33)37-31(5,6)7;2-1(3,4)8(5,6)7/h8-19H,20-21H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyOGRFXOVTZUQIEP-UHFFFAOYSA-M
XLogP6.58
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 56.58
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 (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 22901797) is (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is Cc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is OGRFXOVTZUQIEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37O6S.CHF3O3S/c1-22-9-8-10-27(19-22)38(25-15-11-23(12-16-25)34-20-28(32)36-30(2,3)4)26-17-13-24(14-18-26)35-21-29(33)37-31(5,6)7;2-1(3,4)8(5,6)7/h8-19H,20-21H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 686.77 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).