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

C25H19FO5S — CID 59326557

IUPAC2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H19FO5S/c1-16-18(14-24(27)28)13-17-7-8-19(26)15-23(17)25(16)31-20-9-11-22(12-10-20)32(29,30)21-5-3-2-4-6-21/h2-13,15H,14H2,1H3,(H,27,28)
InChIKeyZFTMAFIUIIAKFG-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.54
Rot. Bonds6

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

2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 59326557) has the molecular formula C25H19FO5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID59326557
Molecular FormulaC25H19FO5S
Molecular Weight450.49 g/mol
Exact Mass450.09
IUPAC Name2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H19FO5S/c1-16-18(14-24(27)28)13-17-7-8-19(26)15-23(17)25(16)31-20-9-11-22(12-10-20)32(29,30)21-5-3-2-4-6-21/h2-13,15H,14H2,1H3,(H,27,28)
InChIKeyZFTMAFIUIIAKFG-UHFFFAOYSA-N
XLogP5.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 59326557) is 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is ZFTMAFIUIIAKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO5S/c1-16-18(14-24(27)28)13-17-7-8-19(26)15-23(17)25(16)31-20-9-11-22(12-10-20)32(29,30)21-5-3-2-4-6-21/h2-13,15H,14H2,1H3,(H,27,28).
What are the key properties of 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 450.49 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).