4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium

C46H43N3O6S2 — CID 22290341

IUPAC4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc(COc2ccc([S+](c3ccc(OCc4ccccn4)cc3)c3ccc(OCc4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C36H30N3O3S.C10H14O3S/c1-4-22-37-28(7-1)25-40-31-10-16-34(17-11-31)43(35-18-12-32(13-19-35)41-26-29-8-2-5-23-38-29)36-20-14-33(15-21-36)42-27-30-9-3-6-24-39-30;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h1-24H,25-27H2;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyAPYCFNLKEVTVHI-UHFFFAOYSA-M
MW798.00 g/mol
LogP9.59
Rot. Bonds13

About 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium

4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (PubChem CID 22290341) has the molecular formula C46H43N3O6S2 and a molecular weight of 798.00 g/mol. Its IUPAC name is 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
PubChem CID22290341
Molecular FormulaC46H43N3O6S2
Molecular Weight798.00 g/mol
Exact Mass797.26
IUPAC Name4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc(COc2ccc([S+](c3ccc(OCc4ccccn4)cc3)c3ccc(OCc4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C36H30N3O3S.C10H14O3S/c1-4-22-37-28(7-1)25-40-31-10-16-34(17-11-31)43(35-18-12-32(13-19-35)41-26-29-8-2-5-23-38-29)36-20-14-33(15-21-36)42-27-30-9-3-6-24-39-30;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h1-24H,25-27H2;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyAPYCFNLKEVTVHI-UHFFFAOYSA-M
XLogP9.59
TPSA123.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.00
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The IUPAC name of 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (CID 22290341) is 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.
What is the SMILES notation for 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The canonical SMILES for 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc(COc2ccc([S+](c3ccc(OCc4ccccn4)cc3)c3ccc(OCc4ccccn4)cc3)cc2)nc1.
What is the InChIKey of 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The InChIKey is APYCFNLKEVTVHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H30N3O3S.C10H14O3S/c1-4-22-37-28(7-1)25-40-31-10-16-34(17-11-31)43(35-18-12-32(13-19-35)41-26-29-8-2-5-23-38-29)36-20-14-33(15-21-36)42-27-30-9-3-6-24-39-30;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h1-24H,25-27H2;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium has a molecular weight of 798.00 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzenesulfonate;tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).