bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate

C46H50O6S4 — CID 87387774

IUPACbis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/2C22H23S.C2H6O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3-9(4,5)1-2-10(6,7)8/h2*4-17H,1-3H3;1-2H2,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2
InChIKeyBAPOANWQRQAPJV-UHFFFAOYSA-L
MW827.17 g/mol
LogP10.24
Rot. Bonds9

About bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate

bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate (PubChem CID 87387774) has the molecular formula C46H50O6S4 and a molecular weight of 827.17 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
PubChem CID87387774
Molecular FormulaC46H50O6S4
Molecular Weight827.17 g/mol
Exact Mass826.25
IUPAC Namebis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/2C22H23S.C2H6O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3-9(4,5)1-2-10(6,7)8/h2*4-17H,1-3H3;1-2H2,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2
InChIKeyBAPOANWQRQAPJV-UHFFFAOYSA-L
XLogP10.24
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.17
LogP ≤ 510.24
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate?
The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate (CID 87387774) is bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate.
What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate?
The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CCS(=O)(=O)[O-].
What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate?
The InChIKey is BAPOANWQRQAPJV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23S.C2H6O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3-9(4,5)1-2-10(6,7)8/h2*4-17H,1-3H3;1-2H2,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2.
What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate?
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate has a molecular weight of 827.17 g/mol, XLogP of 10.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate is sourced from PubChem (CID 87387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).