2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid

C21H19FO5S — CID 59326510

IUPAC2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H19FO5S/c1-13(2)28(25,26)18-7-5-17(6-8-18)27-20-10-14(11-21(23)24)9-15-3-4-16(22)12-19(15)20/h3-10,12-13H,11H2,1-2H3,(H,23,24)
InChIKeyJFDCBLWOPNPDHX-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.58
Rot. Bonds6

About 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid

2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid (PubChem CID 59326510) has the molecular formula C21H19FO5S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid
PubChem CID59326510
Molecular FormulaC21H19FO5S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H19FO5S/c1-13(2)28(25,26)18-7-5-17(6-8-18)27-20-10-14(11-21(23)24)9-15-3-4-16(22)12-19(15)20/h3-10,12-13H,11H2,1-2H3,(H,23,24)
InChIKeyJFDCBLWOPNPDHX-UHFFFAOYSA-N
XLogP4.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.58
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-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid (CID 59326510) is 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid is CC(C)S(=O)(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid?
The InChIKey is JFDCBLWOPNPDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5S/c1-13(2)28(25,26)18-7-5-17(6-8-18)27-20-10-14(11-21(23)24)9-15-3-4-16(22)12-19(15)20/h3-10,12-13H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid?
2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid has a molecular weight of 402.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).