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

C27H29F3O8S2 — CID 22901802

IUPACbis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H29O5S.CHF3O3S/c1-26(2,3)31-25(27)18-30-21-10-16-24(17-11-21)32(22-12-6-19(28-4)7-13-22)23-14-8-20(29-5)9-15-23;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyOKDWVRNXJZSOSM-UHFFFAOYSA-M
MW602.65 g/mol
LogP5.57
Rot. Bonds8

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

bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 22901802) has the molecular formula C27H29F3O8S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID22901802
Molecular FormulaC27H29F3O8S2
Molecular Weight602.65 g/mol
Exact Mass602.13
IUPAC Namebis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H29O5S.CHF3O3S/c1-26(2,3)31-25(27)18-30-21-10-16-24(17-11-21)32(22-12-6-19(28-4)7-13-22)23-14-8-20(29-5)9-15-23;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyOKDWVRNXJZSOSM-UHFFFAOYSA-M
XLogP5.57
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 22901802) is bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is OKDWVRNXJZSOSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O5S.CHF3O3S/c1-26(2,3)31-25(27)18-30-21-10-16-24(17-11-21)32(22-12-6-19(28-4)7-13-22)23-14-8-20(29-5)9-15-23;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(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 602.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).