5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid

C11H11ClFNO5S — CID 107215635

IUPAC5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
SMILESCC1(O)CN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)C1
InChIInChI=1S/C11H11ClFNO5S/c1-11(17)4-14(5-11)20(18,19)8-3-6(12)2-7(9(8)13)10(15)16/h2-3,17H,4-5H2,1H3,(H,15,16)
InChIKeyOHBITKNIEXOJSM-UHFFFAOYSA-N
MW323.73 g/mol
LogP0.93
Rot. Bonds3

About 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid

5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid (PubChem CID 107215635) has the molecular formula C11H11ClFNO5S and a molecular weight of 323.73 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
PubChem CID107215635
Molecular FormulaC11H11ClFNO5S
Molecular Weight323.73 g/mol
Exact Mass323.00
IUPAC Name5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
SMILESCC1(O)CN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)C1
InChIInChI=1S/C11H11ClFNO5S/c1-11(17)4-14(5-11)20(18,19)8-3-6(12)2-7(9(8)13)10(15)16/h2-3,17H,4-5H2,1H3,(H,15,16)
InChIKeyOHBITKNIEXOJSM-UHFFFAOYSA-N
XLogP0.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107216000
5-chloro-2-fluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215060
2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
CID 107215642
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
1-(2-chloro-5-fluorophenyl)sulfonyl-3-methylazetidin-3-ol
CID 105400409
5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 43570042
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748338
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid (CID 107215635) is 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid is CC1(O)CN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2F)C1.
What is the InChIKey of 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
The InChIKey is OHBITKNIEXOJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO5S/c1-11(17)4-14(5-11)20(18,19)8-3-6(12)2-7(9(8)13)10(15)16/h2-3,17H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid has a molecular weight of 323.73 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107215635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).