3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid

C12H15F2NO5S — CID 105115292

IUPAC3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
SMILESCC(C)(CO)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO5S/c1-12(2,6-16)5-15-21(19,20)9-4-7(11(17)18)3-8(13)10(9)14/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyDLTBLNJYVUJCHL-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.96
Rot. Bonds6

About 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid

3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid (PubChem CID 105115292) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
PubChem CID105115292
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Name3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
SMILESCC(C)(CO)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO5S/c1-12(2,6-16)5-15-21(19,20)9-4-7(11(17)18)3-8(13)10(9)14/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyDLTBLNJYVUJCHL-UHFFFAOYSA-N
XLogP0.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid (CID 105115292) is 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid is CC(C)(CO)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid?
The InChIKey is DLTBLNJYVUJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-12(2,6-16)5-15-21(19,20)9-4-7(11(17)18)3-8(13)10(9)14/h3-4,15-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid?
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid has a molecular weight of 323.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 105115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).