3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C20H16F6O11S3 — CID 58364122

IUPAC3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H16F6O11S3/c1-2-13-3-7-15(8-4-13)36-38(28,29)12-11-35-17(27)14-5-9-16(10-6-14)37-40(33,34)20(25,26)18(21,22)19(23,24)39(30,31)32/h2-10H,1,11-12H2,(H,30,31,32)
InChIKeyDQSDAVAHCBRFBX-UHFFFAOYSA-N
MW642.53 g/mol
LogP3.31
Rot. Bonds13

About 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364122) has the molecular formula C20H16F6O11S3 and a molecular weight of 642.53 g/mol. Its IUPAC name is 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58364122
Molecular FormulaC20H16F6O11S3
Molecular Weight642.53 g/mol
Exact Mass641.98
IUPAC Name3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H16F6O11S3/c1-2-13-3-7-15(8-4-13)36-38(28,29)12-11-35-17(27)14-5-9-16(10-6-14)37-40(33,34)20(25,26)18(21,22)19(23,24)39(30,31)32/h2-10H,1,11-12H2,(H,30,31,32)
InChIKeyDQSDAVAHCBRFBX-UHFFFAOYSA-N
XLogP3.31
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364122) is 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is C=Cc1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is DQSDAVAHCBRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O11S3/c1-2-13-3-7-15(8-4-13)36-38(28,29)12-11-35-17(27)14-5-9-16(10-6-14)37-40(33,34)20(25,26)18(21,22)19(23,24)39(30,31)32/h2-10H,1,11-12H2,(H,30,31,32).
What are the key properties of 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 642.53 g/mol, XLogP of 3.31, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).