2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C21H20F2O9S — CID 58363949

IUPAC2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc2cc(OC(=O)CCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C21H20F2O9S/c1-2-14-6-7-16-13-17(9-8-15(16)12-14)32-19(25)5-3-4-18(24)30-10-11-31-20(26)21(22,23)33(27,28)29/h2,6-9,12-13H,1,3-5,10-11H2,(H,27,28,29)
InChIKeyJNBGYFFJTUYBHP-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.13
Rot. Bonds11

About 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58363949) has the molecular formula C21H20F2O9S and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58363949
Molecular FormulaC21H20F2O9S
Molecular Weight486.45 g/mol
Exact Mass486.08
IUPAC Name2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc2cc(OC(=O)CCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C21H20F2O9S/c1-2-14-6-7-16-13-17(9-8-15(16)12-14)32-19(25)5-3-4-18(24)30-10-11-31-20(26)21(22,23)33(27,28)29/h2,6-9,12-13H,1,3-5,10-11H2,(H,27,28,29)
InChIKeyJNBGYFFJTUYBHP-UHFFFAOYSA-N
XLogP3.13
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58363949) is 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is C=Cc1ccc2cc(OC(=O)CCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is JNBGYFFJTUYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O9S/c1-2-14-6-7-16-13-17(9-8-15(16)12-14)32-19(25)5-3-4-18(24)30-10-11-31-20(26)21(22,23)33(27,28)29/h2,6-9,12-13H,1,3-5,10-11H2,(H,27,28,29).
What are the key properties of 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 486.45 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(6-ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58363949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).