5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid

C9H8ClF2NO4S — CID 107651242

IUPAC5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)CCCl)c(F)cc1F
InChIInChI=1S/C9H8ClF2NO4S/c10-1-2-18(16,17)13-8-3-5(9(14)15)6(11)4-7(8)12/h3-4,13H,1-2H2,(H,14,15)
InChIKeyRADRSGWQIXMVGX-UHFFFAOYSA-N
MW299.68 g/mol
LogP1.64
Rot. Bonds5

About 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid

5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid (PubChem CID 107651242) has the molecular formula C9H8ClF2NO4S and a molecular weight of 299.68 g/mol. Its IUPAC name is 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
PubChem CID107651242
Molecular FormulaC9H8ClF2NO4S
Molecular Weight299.68 g/mol
Exact Mass298.98
IUPAC Name5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)CCCl)c(F)cc1F
InChIInChI=1S/C9H8ClF2NO4S/c10-1-2-18(16,17)13-8-3-5(9(14)15)6(11)4-7(8)12/h3-4,13H,1-2H2,(H,14,15)
InChIKeyRADRSGWQIXMVGX-UHFFFAOYSA-N
XLogP1.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid (CID 107651242) is 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid is O=C(O)c1cc(NS(=O)(=O)CCCl)c(F)cc1F.
What is the InChIKey of 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid?
The InChIKey is RADRSGWQIXMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO4S/c10-1-2-18(16,17)13-8-3-5(9(14)15)6(11)4-7(8)12/h3-4,13H,1-2H2,(H,14,15).
What are the key properties of 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid?
5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid has a molecular weight of 299.68 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 107651242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).