5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid

C10H9ClFNO4S — CID 81461648

IUPAC5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC2)cc(F)c1Cl
InChIInChI=1S/C10H9ClFNO4S/c11-9-7(10(14)15)4-6(5-8(9)12)18(16,17)13-2-1-3-13/h4-5H,1-3H2,(H,14,15)
InChIKeyNAQQOQAERVUXIS-UHFFFAOYSA-N
MW293.70 g/mol
LogP1.57
Rot. Bonds3

About 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid

5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid (PubChem CID 81461648) has the molecular formula C10H9ClFNO4S and a molecular weight of 293.70 g/mol. Its IUPAC name is 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
PubChem CID81461648
Molecular FormulaC10H9ClFNO4S
Molecular Weight293.70 g/mol
Exact Mass292.99
IUPAC Name5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC2)cc(F)c1Cl
InChIInChI=1S/C10H9ClFNO4S/c11-9-7(10(14)15)4-6(5-8(9)12)18(16,17)13-2-1-3-13/h4-5H,1-3H2,(H,14,15)
InChIKeyNAQQOQAERVUXIS-UHFFFAOYSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid
CID 75495736
2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 99702645
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 81451741
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid?
The IUPAC name of 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid (CID 81461648) is 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid?
The canonical SMILES for 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC2)cc(F)c1Cl.
What is the InChIKey of 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid?
The InChIKey is NAQQOQAERVUXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO4S/c11-9-7(10(14)15)4-6(5-8(9)12)18(16,17)13-2-1-3-13/h4-5H,1-3H2,(H,14,15).
What are the key properties of 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid?
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid has a molecular weight of 293.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 81461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).