5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid

C9H8ClFO5S — CID 43140662

IUPAC5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CCO)c1F
InChIInChI=1S/C9H8ClFO5S/c10-5-3-6(9(13)14)8(11)7(4-5)17(15,16)2-1-12/h3-4,12H,1-2H2,(H,13,14)
InChIKeySKRBZLQRFRFKDD-UHFFFAOYSA-N
MW282.68 g/mol
LogP0.94
Rot. Bonds4

About 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid

5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid (PubChem CID 43140662) has the molecular formula C9H8ClFO5S and a molecular weight of 282.68 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
PubChem CID43140662
Molecular FormulaC9H8ClFO5S
Molecular Weight282.68 g/mol
Exact Mass281.98
IUPAC Name5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CCO)c1F
InChIInChI=1S/C9H8ClFO5S/c10-5-3-6(9(13)14)8(11)7(4-5)17(15,16)2-1-12/h3-4,12H,1-2H2,(H,13,14)
InChIKeySKRBZLQRFRFKDD-UHFFFAOYSA-N
XLogP0.94
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-2-(methylsulfonyl)benzoic acid
CID 2761055
4-Chloro-3-methanesulfonylbenzoic acid
CID 182670
3-Chloro-5-(chlorosulfonyl)benzoic acid
CID 3861275
5-Chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid
CID 16776156
5-(Ethanesulfonyl)-2-fluorobenzoic acid
CID 21100299
3-((2-Hydroxyethyl)sulfonyl)benzoic acid
CID 43140544
2-Chloro-5-(ethanesulfonyl)benzoic acid
CID 43140992
3-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
CID 50998476
3-Chloro-5-trifluoromethanesulfonylbenzoic acid
CID 146189931
2-Fluoro-5-(propane-2-sulfonyl)benzoic acid
CID 43140864
3-Chloro-2-fluoro-5-sulfamoylbenzoic acid
CID 71756491
2-Chloro-3-fluoro-5-methanesulfonylbenzoic acid
CID 81461336

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid (CID 43140662) is 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)CCO)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
The InChIKey is SKRBZLQRFRFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO5S/c10-5-3-6(9(13)14)8(11)7(4-5)17(15,16)2-1-12/h3-4,12H,1-2H2,(H,13,14).
What are the key properties of 5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(2-hydroxyethylsulfonyl)benzoic acid has a molecular weight of 282.68 g/mol, XLogP of 0.94, 4 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-(2-hydroxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 43140662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).