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

C20H16F2O5S — CID 59326497

IUPAC2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H16F2O5S/c1-11-13(8-19(23)24)7-12-3-4-14(21)9-16(12)20(11)27-15-5-6-18(17(22)10-15)28(2,25)26/h3-7,9-10H,8H2,1-2H3,(H,23,24)
InChIKeyBLKLMNIOSKMAAO-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.25
Rot. Bonds5

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

2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 59326497) has the molecular formula C20H16F2O5S and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
PubChem CID59326497
Molecular FormulaC20H16F2O5S
Molecular Weight406.41 g/mol
Exact Mass406.07
IUPAC Name2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H16F2O5S/c1-11-13(8-19(23)24)7-12-3-4-14(21)9-16(12)20(11)27-15-5-6-18(17(22)10-15)28(2,25)26/h3-7,9-10H,8H2,1-2H3,(H,23,24)
InChIKeyBLKLMNIOSKMAAO-UHFFFAOYSA-N
XLogP4.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid (CID 59326497) is 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is BLKLMNIOSKMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5S/c1-11-13(8-19(23)24)7-12-3-4-14(21)9-16(12)20(11)27-15-5-6-18(17(22)10-15)28(2,25)26/h3-7,9-10H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid?
2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 406.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).