3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid

C14H18FNO5S — CID 166273008

IUPAC3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)COC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C14H18FNO5S/c1-9(2)8-21-11-6-16(7-11)22(19,20)13-4-3-10(14(17)18)5-12(13)15/h3-5,9,11H,6-8H2,1-2H3,(H,17,18)
InChIKeyWJHNQBCWAVHSDD-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.57
Rot. Bonds6

About 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid

3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid (PubChem CID 166273008) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid
PubChem CID166273008
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)COC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C14H18FNO5S/c1-9(2)8-21-11-6-16(7-11)22(19,20)13-4-3-10(14(17)18)5-12(13)15/h3-5,9,11H,6-8H2,1-2H3,(H,17,18)
InChIKeyWJHNQBCWAVHSDD-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid (CID 166273008) is 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid is CC(C)COC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid?
The InChIKey is WJHNQBCWAVHSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-9(2)8-21-11-6-16(7-11)22(19,20)13-4-3-10(14(17)18)5-12(13)15/h3-5,9,11H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid?
3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-methylpropoxy)azetidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 166273008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).