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

C17H12F5O6S- — CID 140648594

IUPAC2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
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)/p-1
InChIKeyFISMPSNOGBZGDC-UHFFFAOYSA-M
MW439.33 g/mol
LogP3.47
Rot. Bonds7

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

2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 140648594) has the molecular formula C17H12F5O6S- and a molecular weight of 439.33 g/mol. Its IUPAC name is 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID140648594
Molecular FormulaC17H12F5O6S-
Molecular Weight439.33 g/mol
Exact Mass439.03
IUPAC Name2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
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)/p-1
InChIKeyFISMPSNOGBZGDC-UHFFFAOYSA-M
XLogP3.47
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-sulfonate?
The IUPAC name of 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 140648594) is 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate 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-sulfonate?
The InChIKey is FISMPSNOGBZGDC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 439.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-sulfonate is sourced from PubChem (CID 140648594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).