3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid

C13H15F2NO5S — CID 166279400

IUPAC3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(S(=O)(=O)NCC2(F)CCOCC2)c1
InChIInChI=1S/C13H15F2NO5S/c14-10-5-9(12(17)18)6-11(7-10)22(19,20)16-8-13(15)1-3-21-4-2-13/h5-7,16H,1-4,8H2,(H,17,18)
InChIKeyBQXAAOSWFSJRDR-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.32
Rot. Bonds5

About 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid

3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 166279400) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid
PubChem CID166279400
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Name3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(S(=O)(=O)NCC2(F)CCOCC2)c1
InChIInChI=1S/C13H15F2NO5S/c14-10-5-9(12(17)18)6-11(7-10)22(19,20)16-8-13(15)1-3-21-4-2-13/h5-7,16H,1-4,8H2,(H,17,18)
InChIKeyBQXAAOSWFSJRDR-UHFFFAOYSA-N
XLogP1.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438559
2-[4-[(3,5-difluorophenyl)sulfonylamino]oxan-4-yl]acetic acid
CID 166239334
ethyl 3-fluoro-5-[(4-methylpiperidin-4-yl)methylsulfamoyl]benzoate
CID 120720148
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225
4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 106099823
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425
3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
CID 167789164
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438563
1-[[(5-fluoro-3-pyridinyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312114
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid (CID 166279400) is 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid is O=C(O)c1cc(F)cc(S(=O)(=O)NCC2(F)CCOCC2)c1.
What is the InChIKey of 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is BQXAAOSWFSJRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c14-10-5-9(12(17)18)6-11(7-10)22(19,20)16-8-13(15)1-3-21-4-2-13/h5-7,16H,1-4,8H2,(H,17,18).
What are the key properties of 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid?
3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 335.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-fluorooxan-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 166279400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).