(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium

C32H33F6O7S2+ — CID 157381953

About (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium (PubChem CID 157381953) has the molecular formula C32H33F6O7S2+ and a molecular weight of 707.73 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium
• PubChem CID: 157381953
• Molecular Formula: C32H33F6O7S2+
• Molecular Weight: 707.73 g/mol
• Exact Mass: 707.16
• IUPAC Name: (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium
• SMILES: CC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C32H32F6O7S2/c1-20(32(37,38)47(40,41)42)45-27(39)21-6-12-24(13-7-21)46(25-14-8-22(9-15-25)28(2,3)4)26-16-10-23(11-17-26)29(5)43-18-30(33,34)31(35,36)19-44-29/h6-17,20H,18-19H2,1-5H3/p+1
• InChIKey: MKWYEHMUHIKOKC-UHFFFAOYSA-O
• XLogP: 7.60
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium?

The IUPAC name of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium (CID 157381953) is (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium.

What is the SMILES notation for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium?

The canonical SMILES for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium is CC(OC(=O)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)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)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium?

The InChIKey is MKWYEHMUHIKOKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32F6O7S2/c1-20(32(37,38)47(40,41)42)45-27(39)21-6-12-24(13-7-21)46(25-14-8-22(9-15-25)28(2,3)4)26-16-10-23(11-17-26)29(5)43-18-30(33,34)31(35,36)19-44-29/h6-17,20H,18-19H2,1-5H3/p+1.

What are the key properties of (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium?

(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium has a molecular weight of 707.73 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 157381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).