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

C46H53NO10S2 — CID 22290227

IUPACbis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(OCc3ccccn3)c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H40NO7S.C10H14O3S/c1-35(2,3)43-33(38)24-41-27-13-17-30(18-14-27)45(31-19-15-28(16-20-31)42-25-34(39)44-36(4,5)6)32-12-9-11-29(22-32)40-23-26-10-7-8-21-37-26;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h7-22H,23-25H2,1-6H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyJQWXDXZVBHBNFZ-UHFFFAOYSA-M
MW844.06 g/mol
LogP9.09
Rot. Bonds13

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

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate (PubChem CID 22290227) has the molecular formula C46H53NO10S2 and a molecular weight of 844.06 g/mol. Its IUPAC name is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Namebis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate
PubChem CID22290227
Molecular FormulaC46H53NO10S2
Molecular Weight844.06 g/mol
Exact Mass843.31
IUPAC Namebis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(OCc3ccccn3)c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H40NO7S.C10H14O3S/c1-35(2,3)43-33(38)24-41-27-13-17-30(18-14-27)45(31-19-15-28(16-20-31)42-25-34(39)44-36(4,5)6)32-12-9-11-29(22-32)40-23-26-10-7-8-21-37-26;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h7-22H,23-25H2,1-6H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyJQWXDXZVBHBNFZ-UHFFFAOYSA-M
XLogP9.09
TPSA150.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate?
The IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate (CID 22290227) is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate.
What is the SMILES notation for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate?
The canonical SMILES for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(OCc3ccccn3)c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate?
The InChIKey is JQWXDXZVBHBNFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H40NO7S.C10H14O3S/c1-35(2,3)43-33(38)24-41-27-13-17-30(18-14-27)45(31-19-15-28(16-20-31)42-25-34(39)44-36(4,5)6)32-12-9-11-29(22-32)40-23-26-10-7-8-21-37-26;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h7-22H,23-25H2,1-6H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate?
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate has a molecular weight of 844.06 g/mol, XLogP of 9.09, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[3-(pyridin-2-ylmethoxy)phenyl]sulfanium;4-tert-butylbenzenesulfonate is sourced from PubChem (CID 22290227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).