2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C23H23FO5S — CID 46203912

IUPAC2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C23H23FO5S/c1-3-4-11-30(27,28)20-9-7-19(8-10-20)29-23-15(2)17(13-22(25)26)12-16-5-6-18(24)14-21(16)23/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,26)
InChIKeyWYKOYRAVDDQXNI-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.28
Rot. Bonds8

About 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 46203912) has the molecular formula C23H23FO5S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID46203912
Molecular FormulaC23H23FO5S
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C23H23FO5S/c1-3-4-11-30(27,28)20-9-7-19(8-10-20)29-23-15(2)17(13-22(25)26)12-16-5-6-18(24)14-21(16)23/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,26)
InChIKeyWYKOYRAVDDQXNI-UHFFFAOYSA-N
XLogP5.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 46203912) is 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is CCCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is WYKOYRAVDDQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO5S/c1-3-4-11-30(27,28)20-9-7-19(8-10-20)29-23-15(2)17(13-22(25)26)12-16-5-6-18(24)14-21(16)23/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).