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

C44H46N2O6S2 — CID 22290360

IUPAC4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)Oc1cccc([S+](c2cccc(OCc3ccccn3)c2)c2cccc(OCc3ccccn3)c2)c1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H33N2O3S.C10H14O3S/c1-34(2,3)39-30-15-10-18-33(23-30)40(31-16-8-13-28(21-31)37-24-26-11-4-6-19-35-26)32-17-9-14-29(22-32)38-25-27-12-5-7-20-36-27;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-23H,24-25H2,1-3H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyQXWNNUHOHILMDA-UHFFFAOYSA-M
MW762.99 g/mol
LogP9.80
Rot. Bonds11

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

4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium (PubChem CID 22290360) has the molecular formula C44H46N2O6S2 and a molecular weight of 762.99 g/mol. Its IUPAC name is 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium
PubChem CID22290360
Molecular FormulaC44H46N2O6S2
Molecular Weight762.99 g/mol
Exact Mass762.28
IUPAC Name4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)Oc1cccc([S+](c2cccc(OCc3ccccn3)c2)c2cccc(OCc3ccccn3)c2)c1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H33N2O3S.C10H14O3S/c1-34(2,3)39-30-15-10-18-33(23-30)40(31-16-8-13-28(21-31)37-24-26-11-4-6-19-35-26)32-17-9-14-29(22-32)38-25-27-12-5-7-20-36-27;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-23H,24-25H2,1-3H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyQXWNNUHOHILMDA-UHFFFAOYSA-M
XLogP9.80
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The IUPAC name of 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium (CID 22290360) is 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium.
What is the SMILES notation for 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The canonical SMILES for 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium is CC(C)(C)Oc1cccc([S+](c2cccc(OCc3ccccn3)c2)c2cccc(OCc3ccccn3)c2)c1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The InChIKey is QXWNNUHOHILMDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O3S.C10H14O3S/c1-34(2,3)39-30-15-10-18-33(23-30)40(31-16-8-13-28(21-31)37-24-26-11-4-6-19-35-26)32-17-9-14-29(22-32)38-25-27-12-5-7-20-36-27;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-23H,24-25H2,1-3H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium?
4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium has a molecular weight of 762.99 g/mol, XLogP of 9.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzenesulfonate;[3-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-2-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).