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

C44H46N2O6S2 — CID 22290356

IUPAC4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H33N2O3S.C10H14O3S/c1-34(2,3)39-30-14-20-33(21-15-30)40(31-16-10-28(11-17-31)37-24-26-8-4-6-22-35-26)32-18-12-29(13-19-32)38-25-27-9-5-7-23-36-27;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
InChIKeyXHWXFDOEWVZBMP-UHFFFAOYSA-M
MW762.99 g/mol
LogP9.80
Rot. Bonds11

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

4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (PubChem CID 22290356) has the molecular formula C44H46N2O6S2 and a molecular weight of 762.99 g/mol. Its IUPAC name is 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
PubChem CID22290356
Molecular FormulaC44H46N2O6S2
Molecular Weight762.99 g/mol
Exact Mass762.28
IUPAC Name4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H33N2O3S.C10H14O3S/c1-34(2,3)39-30-14-20-33(21-15-30)40(31-16-10-28(11-17-31)37-24-26-8-4-6-22-35-26)32-18-12-29(13-19-32)38-25-27-9-5-7-23-36-27;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
InChIKeyXHWXFDOEWVZBMP-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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Related Compounds

CID 13938130
CID 13938130
CID 15945632
CID 15945632
CID 6481346
CID 6481346
CID 10341395
CID 10341395
CID 72699749
CID 72699749
CID 157417770
CID 157417770
CID 162541020
CID 162541020
CID 118725032
CID 118725032
CID 160782248
CID 160782248
CID 5467267
CID 5467267
CID 5642386
CID 5642386
CID 126470938
CID 126470938

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The IUPAC name of 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (CID 22290356) is 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.
What is the SMILES notation for 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The canonical SMILES for 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is CC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccccn3)cc2)c2ccc(OCc3ccccn3)cc2)cc1.CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
The InChIKey is XHWXFDOEWVZBMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O3S.C10H14O3S/c1-34(2,3)39-30-14-20-33(21-15-30)40(31-16-10-28(11-17-31)37-24-26-8-4-6-22-35-26)32-18-12-29(13-19-32)38-25-27-9-5-7-23-36-27;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;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium?
4-tert-butylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(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;[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).