1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium

C31H34F2O8S2 — CID 131747241

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium (PubChem CID 131747241) has the molecular formula C31H34F2O8S2 and a molecular weight of 636.73 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium
• PubChem CID: 131747241
• Molecular Formula: C31H34F2O8S2
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.17
• IUPAC Name: 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium
• SMILES: C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].COCCOCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C
• InChI: InChI=1S/C25H27O3S.C6H8F2O5S/c1-18-16-20(17-19(2)25(18)28-15-14-27-13-12-26-3)29-23-10-6-4-8-21(23)22-9-5-7-11-24(22)29;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-11,16-17H,12-15H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
• InChIKey: FJZLRBBFBOPDDL-UHFFFAOYSA-M
• XLogP: 6.63
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium?

The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium (CID 131747241) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium.

What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium?

The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].COCCOCCOc1c(C)cc(-[s+]2c3ccccc3c3ccccc32)cc1C.

What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium?

The InChIKey is FJZLRBBFBOPDDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27O3S.C6H8F2O5S/c1-18-16-20(17-19(2)25(18)28-15-14-27-13-12-26-3)29-23-10-6-4-8-21(23)22-9-5-7-11-24(22)29;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-11,16-17H,12-15H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1.

What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium?

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium has a molecular weight of 636.73 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;5-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 131747241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).