3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid

C12H14FNO5S — CID 79187362

IUPAC3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCOCC2)c(F)c1
InChIInChI=1S/C12H14FNO5S/c13-10-7-8(12(15)16)1-2-11(10)20(17,18)14-9-3-5-19-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16)
InChIKeySNLCMMRSVSJEMP-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.98
Rot. Bonds4

About 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid

3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid (PubChem CID 79187362) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
PubChem CID79187362
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCOCC2)c(F)c1
InChIInChI=1S/C12H14FNO5S/c13-10-7-8(12(15)16)1-2-11(10)20(17,18)14-9-3-5-19-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16)
InChIKeySNLCMMRSVSJEMP-UHFFFAOYSA-N
XLogP0.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 43610009
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79187645
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
CID 104654796
3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid
CID 166302985
4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716502
4-[(2,3-dimethylcyclopentyl)sulfamoyl]-3-fluorobenzoic acid
CID 79178105
3-fluoro-4-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 79187579
3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
CID 100631857
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid (CID 79187362) is 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid?
The InChIKey is SNLCMMRSVSJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-10-7-8(12(15)16)1-2-11(10)20(17,18)14-9-3-5-19-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16).
What are the key properties of 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid?
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 79187362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).