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

C30H35O6S+ — CID 18945723

IUPACbis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H35O6S/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/h7-19H,20-21H2,1-6H3/q+1
InChIKeyQBONCJMGSPGRCV-UHFFFAOYSA-N
MW523.67 g/mol
LogP6.22
Rot. Bonds9

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

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium (PubChem CID 18945723) has the molecular formula C30H35O6S+ and a molecular weight of 523.67 g/mol. Its IUPAC name is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Namebis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
PubChem CID18945723
Molecular FormulaC30H35O6S+
Molecular Weight523.67 g/mol
Exact Mass523.21
IUPAC Namebis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H35O6S/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/h7-19H,20-21H2,1-6H3/q+1
InChIKeyQBONCJMGSPGRCV-UHFFFAOYSA-N
XLogP6.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18381187
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22290230
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290238
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium (CID 18945723) is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The InChIKey is QBONCJMGSPGRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35O6S/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/h7-19H,20-21H2,1-6H3/q+1.
What are the key properties of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium has a molecular weight of 523.67 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 18945723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).