5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid

C10H9ClFNO5S — CID 81461333

IUPAC5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
SMILESNC(=O)CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H9ClFNO5S/c11-9-6(10(15)16)3-5(4-7(9)12)19(17,18)2-1-8(13)14/h3-4H,1-2H2,(H2,13,14)(H,15,16)
InChIKeyAPGGVBQZISBLON-UHFFFAOYSA-N
MW309.70 g/mol
LogP0.83
Rot. Bonds5

About 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid

5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid (PubChem CID 81461333) has the molecular formula C10H9ClFNO5S and a molecular weight of 309.70 g/mol. Its IUPAC name is 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
PubChem CID81461333
Molecular FormulaC10H9ClFNO5S
Molecular Weight309.70 g/mol
Exact Mass308.99
IUPAC Name5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
SMILESNC(=O)CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H9ClFNO5S/c11-9-6(10(15)16)3-5(4-7(9)12)19(17,18)2-1-8(13)14/h3-4H,1-2H2,(H2,13,14)(H,15,16)
InChIKeyAPGGVBQZISBLON-UHFFFAOYSA-N
XLogP0.83
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616541
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
CID 115992021
2-chloro-3-fluoro-5-(thiophen-2-ylmethylsulfonyl)benzoic acid
CID 81461883

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid?
The IUPAC name of 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid (CID 81461333) is 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid?
The canonical SMILES for 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid is NC(=O)CCS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid?
The InChIKey is APGGVBQZISBLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO5S/c11-9-6(10(15)16)3-5(4-7(9)12)19(17,18)2-1-8(13)14/h3-4H,1-2H2,(H2,13,14)(H,15,16).
What are the key properties of 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid?
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid has a molecular weight of 309.70 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 81461333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).