bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium

C29H34F2O4S2+2 — CID 161420891

About bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium

bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium (PubChem CID 161420891) has the molecular formula C29H34F2O4S2+2 and a molecular weight of 548.72 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium.

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
• PubChem CID: 161420891
• Molecular Formula: C29H34F2O4S2+2
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.19
• IUPAC Name: bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
• SMILES: [CH2+]C(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C29H33F2O4S2/c1-20(29(30,31)37(32,33)34)35-23-12-18-26(19-13-23)36(24-14-8-21(9-15-24)27(2,3)4)25-16-10-22(11-17-25)28(5,6)7/h8-20H,1H2,2-7H3/q+1/p+1
• InChIKey: KNTJOJGQXXUBJR-UHFFFAOYSA-O
• XLogP: 7.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium?

The IUPAC name of bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium (CID 161420891) is bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium.

What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium?

The canonical SMILES for bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium is [CH2+]C(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)O.

What is the InChIKey of bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium?

The InChIKey is KNTJOJGQXXUBJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33F2O4S2/c1-20(29(30,31)37(32,33)34)35-23-12-18-26(19-13-23)36(24-14-8-21(9-15-24)27(2,3)4)25-16-10-22(11-17-25)28(5,6)7/h8-20H,1H2,2-7H3/q+1/p+1.

What are the key properties of bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium?

bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium has a molecular weight of 548.72 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium is sourced from PubChem (CID 161420891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).