bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate

C39H43NO6S2 — CID 22290305

IUPACbis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H36NO3S.C7H8O3S/c1-31(2,3)35-25-10-14-28(15-11-25)37(29-16-12-26(13-17-29)36-32(4,5)6)30-9-7-8-27(22-30)34-23-24-18-20-33-21-19-24;1-6-2-4-7(5-3-6)11(8,9)10/h7-22H,23H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVIXSNWLNGYAITG-UHFFFAOYSA-M
MW685.91 g/mol
LogP9.01
Rot. Bonds9

About bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate (PubChem CID 22290305) has the molecular formula C39H43NO6S2 and a molecular weight of 685.91 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
PubChem CID22290305
Molecular FormulaC39H43NO6S2
Molecular Weight685.91 g/mol
Exact Mass685.25
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H36NO3S.C7H8O3S/c1-31(2,3)35-25-10-14-28(15-11-25)37(29-16-12-26(13-17-29)36-32(4,5)6)30-9-7-8-27(22-30)34-23-24-18-20-33-21-19-24;1-6-2-4-7(5-3-6)11(8,9)10/h7-22H,23H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVIXSNWLNGYAITG-UHFFFAOYSA-M
XLogP9.01
TPSA97.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290350
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290204
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23435194
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050
1-methyl-4-phenoxybenzene;4-[(3-methylphenoxy)methyl]pyridine;1-methyl-4-phenylbenzene
CID 158309551
bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 171924546
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate (CID 22290305) is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2cccc(OCc3ccncc3)c2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
The InChIKey is VIXSNWLNGYAITG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36NO3S.C7H8O3S/c1-31(2,3)35-25-10-14-28(15-11-25)37(29-16-12-26(13-17-29)36-32(4,5)6)30-9-7-8-27(22-30)34-23-24-18-20-33-21-19-24;1-6-2-4-7(5-3-6)11(8,9)10/h7-22H,23H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate?
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate has a molecular weight of 685.91 g/mol, XLogP of 9.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22290305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).