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

C27H29F3O6S2 — CID 22901800

IUPACbis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H29O3S.CHF3O3S/c1-19-8-6-10-23(16-19)30(24-11-7-9-20(2)17-24)22-14-12-21(13-15-22)28-18-25(27)29-26(3,4)5;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyYRVFMNFOTGSHNZ-UHFFFAOYSA-M
MW570.65 g/mol
LogP6.17
Rot. Bonds6

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

bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 22901800) has the molecular formula C27H29F3O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID22901800
Molecular FormulaC27H29F3O6S2
Molecular Weight570.65 g/mol
Exact Mass570.14
IUPAC Namebis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H29O3S.CHF3O3S/c1-19-8-6-10-23(16-19)30(24-11-7-9-20(2)17-24)22-14-12-21(13-15-22)28-18-25(27)29-26(3,4)5;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyYRVFMNFOTGSHNZ-UHFFFAOYSA-M
XLogP6.17
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.17
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': '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(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 22901800) is bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is Cc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is YRVFMNFOTGSHNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.CHF3O3S/c1-19-8-6-10-23(16-19)30(24-11-7-9-20(2)17-24)22-14-12-21(13-15-22)28-18-25(27)29-26(3,4)5;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 570.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).