2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C17H13F5O6S — CID 58571936

IUPAC2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C17H13F5O6S/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)28-14(23)9-27-15(16(18,19)20)17(21,22)29(24,25)26/h2-8,15H,1,9H2,(H,24,25,26)
InChIKeyFISMPSNOGBZGDC-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.82
Rot. Bonds7

About 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58571936) has the molecular formula C17H13F5O6S and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58571936
Molecular FormulaC17H13F5O6S
Molecular Weight440.34 g/mol
Exact Mass440.04
IUPAC Name2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C17H13F5O6S/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)28-14(23)9-27-15(16(18,19)20)17(21,22)29(24,25)26/h2-8,15H,1,9H2,(H,24,25,26)
InChIKeyFISMPSNOGBZGDC-UHFFFAOYSA-N
XLogP3.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58571936) is 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is C=Cc1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is FISMPSNOGBZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O6S/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)28-14(23)9-27-15(16(18,19)20)17(21,22)29(24,25)26/h2-8,15H,1,9H2,(H,24,25,26).
What are the key properties of 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 440.34 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58571936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).