2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid

C19H25FO6S — CID 70467812

IUPAC2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid
SMILESCCCC(CCC=CS(=O)(=O)c1ccc(CC(=O)O)c(F)c1)C(O)C(C)=O
InChIInChI=1S/C19H25FO6S/c1-3-6-14(19(24)13(2)21)7-4-5-10-27(25,26)16-9-8-15(11-18(22)23)17(20)12-16/h5,8-10,12,14,19,24H,3-4,6-7,11H2,1-2H3,(H,22,23)
InChIKeyFNIQWGXWPACMRH-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.89
Rot. Bonds11

About 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid

2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid (PubChem CID 70467812) has the molecular formula C19H25FO6S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid
PubChem CID70467812
Molecular FormulaC19H25FO6S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid
SMILESCCCC(CCC=CS(=O)(=O)c1ccc(CC(=O)O)c(F)c1)C(O)C(C)=O
InChIInChI=1S/C19H25FO6S/c1-3-6-14(19(24)13(2)21)7-4-5-10-27(25,26)16-9-8-15(11-18(22)23)17(20)12-16/h5,8-10,12,14,19,24H,3-4,6-7,11H2,1-2H3,(H,22,23)
InChIKeyFNIQWGXWPACMRH-UHFFFAOYSA-N
XLogP2.89
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid (CID 70467812) is 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid is CCCC(CCC=CS(=O)(=O)c1ccc(CC(=O)O)c(F)c1)C(O)C(C)=O.
What is the InChIKey of 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid?
The InChIKey is FNIQWGXWPACMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO6S/c1-3-6-14(19(24)13(2)21)7-4-5-10-27(25,26)16-9-8-15(11-18(22)23)17(20)12-16/h5,8-10,12,14,19,24H,3-4,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid?
2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid has a molecular weight of 400.47 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(6-hydroxy-7-oxo-5-propyloct-1-enyl)sulfonylphenyl]acetic acid is sourced from PubChem (CID 70467812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).