tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one

C76H62F12O20S6 — CID 159391375

About tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one

tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one (PubChem CID 159391375) has the molecular formula C76H62F12O20S6 and a molecular weight of 1715.69 g/mol. Its IUPAC name is tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one.

Molecular Properties

• Compound Name: tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one
• PubChem CID: 159391375
• Molecular Formula: C76H62F12O20S6
• Molecular Weight: 1715.69 g/mol
• Exact Mass: 1714.20
• IUPAC Name: tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one
• SMILES: C=Cc1ccc(O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)OC(=O)COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C1OCCC1Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C24H23O3S.C22H17O4S.2C11H8F6O6S2.C8H8O/c1-24(2,3)27-23(25)16-26-17-12-14-18(15-13-17)28-21-10-6-4-8-19(21)20-9-5-7-11-22(20)28;23-22-19(13-14-24-22)25-15-9-11-16(12-10-15)27-20-7-3-1-5-17(20)26-18-6-2-4-8-21(18)27;2*1-2-7-3-5-8(6-4-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20;1-2-7-3-5-8(9)6-4-7/h4-15H,16H2,1-3H3;1-12,19H,13-14H2;2*2-6H,1H2,(H,18,19,20);2-6,9H,1H2/q2*+1;;;/p-2
• InChIKey: LMDSFXGGGKHONV-UHFFFAOYSA-L
• XLogP: 17.88
• TPSA: 301.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.69
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one?

The IUPAC name of tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one (CID 159391375) is tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one.

What is the SMILES notation for tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one?

The canonical SMILES for tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one is C=Cc1ccc(O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)OC(=O)COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C1OCCC1Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one?

The InChIKey is LMDSFXGGGKHONV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23O3S.C22H17O4S.2C11H8F6O6S2.C8H8O/c1-24(2,3)27-23(25)16-26-17-12-14-18(15-13-17)28-21-10-6-4-8-19(21)20-9-5-7-11-22(20)28;23-22-19(13-14-24-22)25-15-9-11-16(12-10-15)27-20-7-3-1-5-17(20)26-18-6-2-4-8-21(18)27;2*1-2-7-3-5-8(6-4-7)23-25(21,22)11(16,17)9(12,13)10(14,15)24(18,19)20;1-2-7-3-5-8(9)6-4-7/h4-15H,16H2,1-3H3;1-12,19H,13-14H2;2*2-6H,1H2,(H,18,19,20);2-6,9H,1H2/q2*+1;;;/p-2.

What are the key properties of tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one?

tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one has a molecular weight of 1715.69 g/mol, XLogP of 17.88, 22 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate;4-ethenylphenol;bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);3-(4-phenoxathiin-10-ium-10-ylphenoxy)oxolan-2-one is sourced from PubChem (CID 159391375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).