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

C62H82O6S4 — CID 87079638

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

ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) (PubChem CID 87079638) has the molecular formula C62H82O6S4 and a molecular weight of 1051.60 g/mol. Its IUPAC name is ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium).

Molecular Properties

• Compound Name: ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
• PubChem CID: 87079638
• Molecular Formula: C62H82O6S4
• Molecular Weight: 1051.60 g/mol
• Exact Mass: 1050.50
• IUPAC Name: ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])CCS(=O)(=O)[O-]
• InChI: InChI=1S/2C30H39S.C2H6O6S2/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;3-9(4,5)1-2-10(6,7)8/h2*10-21H,1-9H3;1-2H2,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2
• InChIKey: QZCXRTUPGPUPQG-UHFFFAOYSA-L
• XLogP: 15.43
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.60
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?

The IUPAC name of ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) (CID 87079638) is ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium).

What is the SMILES notation for ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?

The canonical SMILES for ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])CCS(=O)(=O)[O-].

What is the InChIKey of ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?

The InChIKey is QZCXRTUPGPUPQG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H39S.C2H6O6S2/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;3-9(4,5)1-2-10(6,7)8/h2*10-21H,1-9H3;1-2H2,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2.

What are the key properties of ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?

ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) has a molecular weight of 1051.60 g/mol, XLogP of 15.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) is sourced from PubChem (CID 87079638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).