3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid

C10H11BrFNO4S — CID 167951504

IUPAC3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid
SMILESCC(CF)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C10H11BrFNO4S/c1-6(5-12)13-18(16,17)9-3-7(10(14)15)2-8(11)4-9/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyUDEZHMYGSNHOND-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.78
Rot. Bonds5

About 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid

3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid (PubChem CID 167951504) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid
PubChem CID167951504
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Name3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid
SMILESCC(CF)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C10H11BrFNO4S/c1-6(5-12)13-18(16,17)9-3-7(10(14)15)2-8(11)4-9/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyUDEZHMYGSNHOND-UHFFFAOYSA-N
XLogP1.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-5-(dipropylsulfamoyl)benzoic acid
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3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
CID 153207854
4-(pentan-2-ylsulfamoyl)benzoic acid
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5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
4-(pentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780827
3-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
3-bromo-5-[2-(3,4-difluorophenyl)ethylsulfamoyl]benzoic acid
CID 167821869
3-(heptan-2-ylsulfamoyl)benzoic acid
CID 43398472
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid (CID 167951504) is 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid is CC(CF)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid?
The InChIKey is UDEZHMYGSNHOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-6(5-12)13-18(16,17)9-3-7(10(14)15)2-8(11)4-9/h2-4,6,13H,5H2,1H3,(H,14,15).
What are the key properties of 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid?
3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid has a molecular weight of 340.17 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-fluoropropan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 167951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).