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

C30H33F4O6S2+ — CID 158262308

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

(4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium (PubChem CID 158262308) has the molecular formula C30H33F4O6S2+ and a molecular weight of 629.71 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
• PubChem CID: 158262308
• Molecular Formula: C30H33F4O6S2+
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.16
• IUPAC Name: (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
• SMILES: CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2cccc(C3(C)OCC(F)(F)CO3)c2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C30H32F4O6S2/c1-20(30(33,34)42(35,36)37)40-23-11-15-25(16-12-23)41(24-13-9-21(10-14-24)27(2,3)4)26-8-6-7-22(17-26)28(5)38-18-29(31,32)19-39-28/h6-17,20H,18-19H2,1-5H3/p+1
• InChIKey: SBWAMTPNHOLRHZ-UHFFFAOYSA-O
• XLogP: 7.18
• 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	629.71
LogP ≤ 5	7.18
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)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium?

The IUPAC name of (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium (CID 158262308) is (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium.

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

The canonical SMILES for (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2cccc(C3(C)OCC(F)(F)CO3)c2)cc1)C(F)(F)S(=O)(=O)O.

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

The InChIKey is SBWAMTPNHOLRHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32F4O6S2/c1-20(30(33,34)42(35,36)37)40-23-11-15-25(16-12-23)41(24-13-9-21(10-14-24)27(2,3)4)26-8-6-7-22(17-26)28(5)38-18-29(31,32)19-39-28/h6-17,20H,18-19H2,1-5H3/p+1.

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

(4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium has a molecular weight of 629.71 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[3-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium is sourced from PubChem (CID 158262308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).