(4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate

C35H34O6S3 — CID 22316173

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C22H23S.C13H12O6S2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h4-17H,1-3H3;2-9H,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyAPKPBKBXHVGTFL-UHFFFAOYSA-M
MW646.85 g/mol
LogP7.75
Rot. Bonds7

About (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate

(4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 22316173) has the molecular formula C35H34O6S3 and a molecular weight of 646.85 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
PubChem CID22316173
Molecular FormulaC35H34O6S3
Molecular Weight646.85 g/mol
Exact Mass646.15
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C22H23S.C13H12O6S2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h4-17H,1-3H3;2-9H,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyAPKPBKBXHVGTFL-UHFFFAOYSA-M
XLogP7.75
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 22316173) is (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is APKPBKBXHVGTFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C13H12O6S2/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h4-17H,1-3H3;2-9H,1H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 646.85 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 22316173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).