2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid

C12H14FNO5S — CID 136570722

IUPAC2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
SMILESCC1(F)CN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C12H14FNO5S/c1-12(13)7-14(8-12)20(17,18)10-4-2-9(3-5-10)19-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyUKRLCZPOCMOOKN-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.88
Rot. Bonds5

About 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid

2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid (PubChem CID 136570722) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
PubChem CID136570722
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
SMILESCC1(F)CN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C12H14FNO5S/c1-12(13)7-14(8-12)20(17,18)10-4-2-9(3-5-10)19-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyUKRLCZPOCMOOKN-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 166296939
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
2-[4-[3-(difluoromethoxy)azetidin-1-yl]sulfonylphenoxy]acetic acid
CID 146129203
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048
2-[4-(bromomethylsulfonyl)phenoxy]acetic acid
CID 89074219
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 154805285
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
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid (CID 136570722) is 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid is CC1(F)CN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid?
The InChIKey is UKRLCZPOCMOOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-12(13)7-14(8-12)20(17,18)10-4-2-9(3-5-10)19-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid?
2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid has a molecular weight of 303.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid is sourced from PubChem (CID 136570722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).