3,4-difluoro-5-(methylsulfamoyl)benzoic acid

C8H7F2NO4S — CID 105111222

IUPAC3,4-difluoro-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C8H7F2NO4S/c1-11-16(14,15)6-3-4(8(12)13)2-5(9)7(6)10/h2-3,11H,1H3,(H,12,13)
InChIKeyJOILTLFEHUILJL-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.57
Rot. Bonds3

About 3,4-difluoro-5-(methylsulfamoyl)benzoic acid

3,4-difluoro-5-(methylsulfamoyl)benzoic acid (PubChem CID 105111222) has the molecular formula C8H7F2NO4S and a molecular weight of 251.21 g/mol. Its IUPAC name is 3,4-difluoro-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(methylsulfamoyl)benzoic acid
PubChem CID105111222
Molecular FormulaC8H7F2NO4S
Molecular Weight251.21 g/mol
Exact Mass251.01
IUPAC Name3,4-difluoro-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C8H7F2NO4S/c1-11-16(14,15)6-3-4(8(12)13)2-5(9)7(6)10/h2-3,11H,1H3,(H,12,13)
InChIKeyJOILTLFEHUILJL-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid
CID 105113952
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-(cyclopentylsulfamoyl)-4,5-difluorobenzoic acid
CID 104654330
3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654423
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(methylsulfamoyl)benzoic acid (CID 105111222) is 3,4-difluoro-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(methylsulfamoyl)benzoic acid?
The InChIKey is JOILTLFEHUILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO4S/c1-11-16(14,15)6-3-4(8(12)13)2-5(9)7(6)10/h2-3,11H,1H3,(H,12,13).
What are the key properties of 3,4-difluoro-5-(methylsulfamoyl)benzoic acid?
3,4-difluoro-5-(methylsulfamoyl)benzoic acid has a molecular weight of 251.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 105111222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).