3-(chloromethylsulfonylamino)-4-fluorobenzoic acid

C8H7ClFNO4S — CID 63664744

IUPAC3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NS(=O)(=O)CCl)c1
InChIInChI=1S/C8H7ClFNO4S/c9-4-16(14,15)11-7-3-5(8(12)13)1-2-6(7)10/h1-3,11H,4H2,(H,12,13)
InChIKeyAKCNTPJRZWIYJW-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.46
Rot. Bonds4

About 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid

3-(chloromethylsulfonylamino)-4-fluorobenzoic acid (PubChem CID 63664744) has the molecular formula C8H7ClFNO4S and a molecular weight of 267.67 g/mol. Its IUPAC name is 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
PubChem CID63664744
Molecular FormulaC8H7ClFNO4S
Molecular Weight267.67 g/mol
Exact Mass266.98
IUPAC Name3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NS(=O)(=O)CCl)c1
InChIInChI=1S/C8H7ClFNO4S/c9-4-16(14,15)11-7-3-5(8(12)13)1-2-6(7)10/h1-3,11H,4H2,(H,12,13)
InChIKeyAKCNTPJRZWIYJW-UHFFFAOYSA-N
XLogP1.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
CID 63820852
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
CID 60828347
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-fluorobenzoic acid
CID 103099646
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 63190339
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid (CID 63664744) is 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NS(=O)(=O)CCl)c1.
What is the InChIKey of 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid?
The InChIKey is AKCNTPJRZWIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO4S/c9-4-16(14,15)11-7-3-5(8(12)13)1-2-6(7)10/h1-3,11H,4H2,(H,12,13).
What are the key properties of 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid?
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid has a molecular weight of 267.67 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfonylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 63664744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).