(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium

C41H43F2O6S2+ — CID 158157674

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 158157674) has the molecular formula C41H43F2O6S2+ and a molecular weight of 733.92 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium
• PubChem CID: 158157674
• Molecular Formula: C41H43F2O6S2+
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.25
• IUPAC Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium
• SMILES: CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4cccc5ccccc45)OCC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C41H42F2O6S2/c1-28(41(42,43)51(44,45)46)49-32-18-24-35(25-19-32)50(33-20-14-30(15-21-33)38(2,3)4)34-22-16-31(17-23-34)40(47-26-39(5,6)27-48-40)37-13-9-11-29-10-7-8-12-36(29)37/h7-25,28H,26-27H2,1-6H3/p+1
• InChIKey: UDVSYTISBWGIEZ-UHFFFAOYSA-O
• XLogP: 9.75
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium?

The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 158157674) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium.

What is the SMILES notation for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium?

The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4cccc5ccccc45)OCC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)O.

What is the InChIKey of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium?

The InChIKey is UDVSYTISBWGIEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42F2O6S2/c1-28(41(42,43)51(44,45)46)49-32-18-24-35(25-19-32)50(33-20-14-30(15-21-33)38(2,3)4)34-22-16-31(17-23-34)40(47-26-39(5,6)27-48-40)37-13-9-11-29-10-7-8-12-36(29)37/h7-25,28H,26-27H2,1-6H3/p+1.

What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium?

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 733.92 g/mol, XLogP of 9.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5-dimethyl-2-naphthalen-1-yl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 158157674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).