phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate

C44H66O8S — CID 159841211

IUPACphenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate
SMILESCC(=O)[O-].CC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2c(OC(C)(C)C)cc(OC(C)(C)C)cc2OC(C)(C)C)c(OC(C)(C)C)c1
InChIInChI=1S/C42H63O6S.C2H4O2/c1-37(2,3)43-28-24-31(45-39(7,8)9)35(32(25-28)46-40(10,11)12)49(30-22-20-19-21-23-30)36-33(47-41(13,14)15)26-29(44-38(4,5)6)27-34(36)48-42(16,17)18;1-2(3)4/h19-27H,1-18H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyUBGHOEXUXSLHBA-UHFFFAOYSA-M
MW755.07 g/mol
LogP10.60
Rot. Bonds9

About phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate

phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate (PubChem CID 159841211) has the molecular formula C44H66O8S and a molecular weight of 755.07 g/mol. Its IUPAC name is phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate.

Molecular Properties

Compound Namephenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate
PubChem CID159841211
Molecular FormulaC44H66O8S
Molecular Weight755.07 g/mol
Exact Mass754.45
IUPAC Namephenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate
SMILESCC(=O)[O-].CC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2c(OC(C)(C)C)cc(OC(C)(C)C)cc2OC(C)(C)C)c(OC(C)(C)C)c1
InChIInChI=1S/C42H63O6S.C2H4O2/c1-37(2,3)43-28-24-31(45-39(7,8)9)35(32(25-28)46-40(10,11)12)49(30-22-20-19-21-23-30)36-33(47-41(13,14)15)26-29(44-38(4,5)6)27-34(36)48-42(16,17)18;1-2(3)4/h19-27H,1-18H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyUBGHOEXUXSLHBA-UHFFFAOYSA-M
XLogP10.60
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.07
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22057262
[3-methoxy-5-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 87489966
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
CID 162307446
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172837881
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
CID 86209985
[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057184
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357

Frequently Asked Questions

What is the IUPAC name of phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate?
The IUPAC name of phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate (CID 159841211) is phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate.
What is the SMILES notation for phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate?
The canonical SMILES for phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate is CC(=O)[O-].CC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2c(OC(C)(C)C)cc(OC(C)(C)C)cc2OC(C)(C)C)c(OC(C)(C)C)c1.
What is the InChIKey of phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate?
The InChIKey is UBGHOEXUXSLHBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H63O6S.C2H4O2/c1-37(2,3)43-28-24-31(45-39(7,8)9)35(32(25-28)46-40(10,11)12)49(30-22-20-19-21-23-30)36-33(47-41(13,14)15)26-29(44-38(4,5)6)27-34(36)48-42(16,17)18;1-2(3)4/h19-27H,1-18H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate?
phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate has a molecular weight of 755.07 g/mol, XLogP of 10.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium acetate is sourced from PubChem (CID 159841211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).