3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid

C11H10F3NO4S — CID 70663656

IUPAC3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCC2)c1
InChIInChI=1S/C11H10F3NO4S/c12-11(13,14)8-4-7(10(16)17)5-9(6-8)20(18,19)15-2-1-3-15/h4-6H,1-3H2,(H,16,17)
InChIKeyHNQXFNVGFYOHID-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.80
Rot. Bonds3

About 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid

3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 70663656) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
PubChem CID70663656
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Name3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCC2)c1
InChIInChI=1S/C11H10F3NO4S/c12-11(13,14)8-4-7(10(16)17)5-9(6-8)20(18,19)15-2-1-3-15/h4-6H,1-3H2,(H,16,17)
InChIKeyHNQXFNVGFYOHID-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
CID 54531475
N-[3-piperidin-1-ylsulfonyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 138506245
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid
CID 45472651
9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
CID 6736916
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27828995
1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 68630923
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid (CID 70663656) is 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCC2)c1.
What is the InChIKey of 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is HNQXFNVGFYOHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c12-11(13,14)8-4-7(10(16)17)5-9(6-8)20(18,19)15-2-1-3-15/h4-6H,1-3H2,(H,16,17).
What are the key properties of 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid?
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 309.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 70663656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).