2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid

C12H13F2NO6S — CID 146129203

IUPAC2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CC(OC(F)F)C2)cc1
InChIInChI=1S/C12H13F2NO6S/c13-12(14)21-9-5-15(6-9)22(18,19)10-3-1-8(2-4-10)20-7-11(16)17/h1-4,9,12H,5-7H2,(H,16,17)
InChIKeyINLTYIRACUANJQ-UHFFFAOYSA-N
MW337.30 g/mol
LogP0.76
Rot. Bonds7

About 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid

2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 146129203) has the molecular formula C12H13F2NO6S and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid
PubChem CID146129203
Molecular FormulaC12H13F2NO6S
Molecular Weight337.30 g/mol
Exact Mass337.04
IUPAC Name2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CC(OC(F)F)C2)cc1
InChIInChI=1S/C12H13F2NO6S/c13-12(14)21-9-5-15(6-9)22(18,19)10-3-1-8(2-4-10)20-7-11(16)17/h1-4,9,12H,5-7H2,(H,16,17)
InChIKeyINLTYIRACUANJQ-UHFFFAOYSA-N
XLogP0.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
CID 136570722
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048
2-[4-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 166296939
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 56797616
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 42958546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid (CID 146129203) is 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)N2CC(OC(F)F)C2)cc1.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is INLTYIRACUANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO6S/c13-12(14)21-9-5-15(6-9)22(18,19)10-3-1-8(2-4-10)20-7-11(16)17/h1-4,9,12H,5-7H2,(H,16,17).
What are the key properties of 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid?
2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 337.30 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 146129203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).