3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C22H16F6O7S2 — CID 58364077

IUPAC3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
InChIInChI=1S/C22H16F6O7S2/c1-2-14-3-6-17-12-19(10-7-16(17)11-14)34-13-15-4-8-18(9-5-15)35-37(32,33)22(27,28)20(23,24)21(25,26)36(29,30)31/h2-12H,1,13H2,(H,29,30,31)
InChIKeySXSOQMFCUPCWND-UHFFFAOYSA-N
MW570.49 g/mol
LogP5.48
Rot. Bonds10

About 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364077) has the molecular formula C22H16F6O7S2 and a molecular weight of 570.49 g/mol. Its IUPAC name is 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58364077
Molecular FormulaC22H16F6O7S2
Molecular Weight570.49 g/mol
Exact Mass570.02
IUPAC Name3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
InChIInChI=1S/C22H16F6O7S2/c1-2-14-3-6-17-12-19(10-7-16(17)11-14)34-13-15-4-8-18(9-5-15)35-37(32,33)22(27,28)20(23,24)21(25,26)36(29,30)31/h2-12H,1,13H2,(H,29,30,31)
InChIKeySXSOQMFCUPCWND-UHFFFAOYSA-N
XLogP5.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364077) is 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is C=Cc1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1.
What is the InChIKey of 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is SXSOQMFCUPCWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O7S2/c1-2-14-3-6-17-12-19(10-7-16(17)11-14)34-13-15-4-8-18(9-5-15)35-37(32,33)22(27,28)20(23,24)21(25,26)36(29,30)31/h2-12H,1,13H2,(H,29,30,31).
What are the key properties of 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 570.49 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-ethenylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).