(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium

C34H43F2O6S2+ — CID 159079776

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium (PubChem CID 159079776) has the molecular formula C34H43F2O6S2+ and a molecular weight of 649.84 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium
• PubChem CID: 159079776
• Molecular Formula: C34H43F2O6S2+
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.25
• IUPAC Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium
• SMILES: CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCC(C)(C)CCO3)cc2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C34H42F2O6S2/c1-24(34(35,36)44(37,38)39)42-27-12-18-30(19-13-27)43(28-14-8-25(9-15-28)31(2,3)4)29-16-10-26(11-17-29)33(7)40-22-20-32(5,6)21-23-41-33/h8-19,24H,20-23H2,1-7H3/p+1
• InChIKey: XMCXFLMMYCAQBM-UHFFFAOYSA-O
• XLogP: 8.35
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	8.35
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-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium?

The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium (CID 159079776) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-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-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium?

The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCC(C)(C)CCO3)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-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium?

The InChIKey is XMCXFLMMYCAQBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42F2O6S2/c1-24(34(35,36)44(37,38)39)42-27-12-18-30(19-13-27)43(28-14-8-25(9-15-28)31(2,3)4)29-16-10-26(11-17-29)33(7)40-22-20-32(5,6)21-23-41-33/h8-19,24H,20-23H2,1-7H3/p+1.

What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium?

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium has a molecular weight of 649.84 g/mol, XLogP of 8.35, 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-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 159079776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).