3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid

C11H13F2NO5S — CID 107216179

IUPAC3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
SMILESCC[C@H](CO)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H13F2NO5S/c1-2-7(5-15)14-20(18,19)9-4-6(11(16)17)3-8(12)10(9)13/h3-4,7,14-15H,2,5H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyLHXPAIKKOIMLJJ-SSDOTTSWSA-N
MW309.29 g/mol
LogP0.71
Rot. Bonds6

About 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid

3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid (PubChem CID 107216179) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
PubChem CID107216179
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Name3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
SMILESCC[C@H](CO)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H13F2NO5S/c1-2-7(5-15)14-20(18,19)9-4-6(11(16)17)3-8(12)10(9)13/h3-4,7,14-15H,2,5H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyLHXPAIKKOIMLJJ-SSDOTTSWSA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654423
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703
3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
5-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-difluorobenzenesulfonamide
CID 65310162
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081189
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid (CID 107216179) is 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid is CC[C@H](CO)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is LHXPAIKKOIMLJJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c1-2-7(5-15)14-20(18,19)9-4-6(11(16)17)3-8(12)10(9)13/h3-4,7,14-15H,2,5H2,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of 3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid?
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 309.29 g/mol, XLogP of 0.71, 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-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 107216179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).