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

C43H42N2O8S2 — CID 22290409

IUPAC4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H35N2O5S.C7H8O3S/c1-36(2,3)43-35(39)26-42-31-14-20-34(21-15-31)44(32-16-10-29(11-17-32)40-24-27-8-4-6-22-37-27)33-18-12-30(13-19-33)41-25-28-9-5-7-23-38-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23H,24-26H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJXXUWFXGNYMUFZ-UHFFFAOYSA-M
MW778.95 g/mol
LogP8.35
Rot. Bonds13

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

4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (PubChem CID 22290409) has the molecular formula C43H42N2O8S2 and a molecular weight of 778.95 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
PubChem CID22290409
Molecular FormulaC43H42N2O8S2
Molecular Weight778.95 g/mol
Exact Mass778.24
IUPAC Name4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H35N2O5S.C7H8O3S/c1-36(2,3)43-35(39)26-42-31-14-20-34(21-15-31)44(32-16-10-29(11-17-32)40-24-27-8-4-6-22-37-27)33-18-12-30(13-19-33)41-25-28-9-5-7-23-38-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23H,24-26H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJXXUWFXGNYMUFZ-UHFFFAOYSA-M
XLogP8.35
TPSA136.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The IUPAC name of 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (CID 22290409) is 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The InChIKey is JXXUWFXGNYMUFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35N2O5S.C7H8O3S/c1-36(2,3)43-35(39)26-42-31-14-20-34(21-15-31)44(32-16-10-29(11-17-32)40-24-27-8-4-6-22-37-27)33-18-12-30(13-19-33)41-25-28-9-5-7-23-38-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23H,24-26H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium has a molecular weight of 778.95 g/mol, XLogP of 8.35, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).