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

C23H26F2O9S — CID 58079023

IUPAC2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)c1ccc2cc(OC(=O)CCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C23H26F2O9S/c1-3-15(2)16-7-8-18-14-19(10-9-17(18)13-16)34-21(27)6-4-5-20(26)32-11-12-33-22(28)23(24,25)35(29,30)31/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,29,30,31)
InChIKeyULCGAMKFPJCKBG-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.00
Rot. Bonds12

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

2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58079023) has the molecular formula C23H26F2O9S and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58079023
Molecular FormulaC23H26F2O9S
Molecular Weight516.52 g/mol
Exact Mass516.13
IUPAC Name2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)c1ccc2cc(OC(=O)CCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C23H26F2O9S/c1-3-15(2)16-7-8-18-14-19(10-9-17(18)13-16)34-21(27)6-4-5-20(26)32-11-12-33-22(28)23(24,25)35(29,30)31/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,29,30,31)
InChIKeyULCGAMKFPJCKBG-UHFFFAOYSA-N
XLogP4.00
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.00
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-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58079023) is 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC(C)c1ccc2cc(OC(=O)CCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is ULCGAMKFPJCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O9S/c1-3-15(2)16-7-8-18-14-19(10-9-17(18)13-16)34-21(27)6-4-5-20(26)32-11-12-33-22(28)23(24,25)35(29,30)31/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 516.52 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(6-butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58079023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).