3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid

C11H12ClF2NO5S — CID 166260227

IUPAC3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid
SMILESCN(CC(F)(F)CO)S(=O)(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H12ClF2NO5S/c1-15(5-11(13,14)6-16)21(19,20)9-3-2-7(10(17)18)4-8(9)12/h2-4,16H,5-6H2,1H3,(H,17,18)
InChIKeyDEUYQJOMUVKJSM-UHFFFAOYSA-N
MW343.74 g/mol
LogP1.29
Rot. Bonds6

About 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid

3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid (PubChem CID 166260227) has the molecular formula C11H12ClF2NO5S and a molecular weight of 343.74 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid
PubChem CID166260227
Molecular FormulaC11H12ClF2NO5S
Molecular Weight343.74 g/mol
Exact Mass343.01
IUPAC Name3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid
SMILESCN(CC(F)(F)CO)S(=O)(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H12ClF2NO5S/c1-15(5-11(13,14)6-16)21(19,20)9-3-2-7(10(17)18)4-8(9)12/h2-4,16H,5-6H2,1H3,(H,17,18)
InChIKeyDEUYQJOMUVKJSM-UHFFFAOYSA-N
XLogP1.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid (CID 166260227) is 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid is CN(CC(F)(F)CO)S(=O)(=O)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid?
The InChIKey is DEUYQJOMUVKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO5S/c1-15(5-11(13,14)6-16)21(19,20)9-3-2-7(10(17)18)4-8(9)12/h2-4,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid?
3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid has a molecular weight of 343.74 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 166260227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).