(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium

C32H39F2O6S2+ — CID 157352154

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium (PubChem CID 157352154) has the molecular formula C32H39F2O6S2+ and a molecular weight of 621.79 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
• PubChem CID: 157352154
• Molecular Formula: C32H39F2O6S2+
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.22
• IUPAC Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
• SMILES: CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C32H38F2O6S2/c1-23(32(33,34)42(35,36)37)40-26-13-19-29(20-14-26)41(27-15-9-24(10-16-27)30(2,3)4)28-17-11-25(12-18-28)31(5)38-21-7-6-8-22-39-31/h9-20,23H,6-8,21-22H2,1-5H3/p+1
• InChIKey: CPZDQTDTHYRYBL-UHFFFAOYSA-O
• XLogP: 7.72
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	7.72
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-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?

The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium (CID 157352154) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium.

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

The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)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-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium?

The InChIKey is CPZDQTDTHYRYBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38F2O6S2/c1-23(32(33,34)42(35,36)37)40-26-13-19-29(20-14-26)41(27-15-9-24(10-16-27)30(2,3)4)28-17-11-25(12-18-28)31(5)38-21-7-6-8-22-39-31/h9-20,23H,6-8,21-22H2,1-5H3/p+1.

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

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium has a molecular weight of 621.79 g/mol, XLogP of 7.72, 8 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-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 157352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).