3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium

C40H36F6O7S3 — CID 162031095

IUPAC3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium
SMILESC=Cc1ccc(C(C)(C)O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H8F6O6S2.C11H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-4-9-5-7-10(8-6-9)11(2,3)12/h1-15H;2-6H,1H2,(H,18,19,20);4-8,12H,1H2,2-3H3/q+1;;/p-1
InChIKeyYWANGEUIWMBGEH-UHFFFAOYSA-M
MW838.91 g/mol
LogP9.74
Rot. Bonds12

About 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium

3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium (PubChem CID 162031095) has the molecular formula C40H36F6O7S3 and a molecular weight of 838.91 g/mol. Its IUPAC name is 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium.

Molecular Properties

Compound Name3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium
PubChem CID162031095
Molecular FormulaC40H36F6O7S3
Molecular Weight838.91 g/mol
Exact Mass838.15
IUPAC Name3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium
SMILESC=Cc1ccc(C(C)(C)O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H8F6O6S2.C11H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-4-9-5-7-10(8-6-9)11(2,3)12/h1-15H;2-6H,1H2,(H,18,19,20);4-8,12H,1H2,2-3H3/q+1;;/p-1
InChIKeyYWANGEUIWMBGEH-UHFFFAOYSA-M
XLogP9.74
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.91
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium?
The IUPAC name of 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium (CID 162031095) is 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium.
What is the SMILES notation for 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium?
The canonical SMILES for 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium is C=Cc1ccc(C(C)(C)O)cc1.C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium?
The InChIKey is YWANGEUIWMBGEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H8F6O6S2.C11H14O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-4-9-5-7-10(8-6-9)11(2,3)12/h1-15H;2-6H,1H2,(H,18,19,20);4-8,12H,1H2,2-3H3/q+1;;/p-1.
What are the key properties of 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium?
3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium has a molecular weight of 838.91 g/mol, XLogP of 9.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium is sourced from PubChem (CID 162031095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).