3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid

C10H9BrFNO4S — CID 171084137

IUPAC3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid
SMILESO=C(O)c1c(S(=O)(=O)NC2CC2)ccc(Br)c1F
InChIInChI=1S/C10H9BrFNO4S/c11-6-3-4-7(8(9(6)12)10(14)15)18(16,17)13-5-1-2-5/h3-5,13H,1-2H2,(H,14,15)
InChIKeyJOHXZQXBMORRIR-UHFFFAOYSA-N
MW338.15 g/mol
LogP1.73
Rot. Bonds4

About 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid

3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid (PubChem CID 171084137) has the molecular formula C10H9BrFNO4S and a molecular weight of 338.15 g/mol. Its IUPAC name is 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid
PubChem CID171084137
Molecular FormulaC10H9BrFNO4S
Molecular Weight338.15 g/mol
Exact Mass336.94
IUPAC Name3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid
SMILESO=C(O)c1c(S(=O)(=O)NC2CC2)ccc(Br)c1F
InChIInChI=1S/C10H9BrFNO4S/c11-6-3-4-7(8(9(6)12)10(14)15)18(16,17)13-5-1-2-5/h3-5,13H,1-2H2,(H,14,15)
InChIKeyJOHXZQXBMORRIR-UHFFFAOYSA-N
XLogP1.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid?
The IUPAC name of 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid (CID 171084137) is 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid is O=C(O)c1c(S(=O)(=O)NC2CC2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid?
The InChIKey is JOHXZQXBMORRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4S/c11-6-3-4-7(8(9(6)12)10(14)15)18(16,17)13-5-1-2-5/h3-5,13H,1-2H2,(H,14,15).
What are the key properties of 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid?
3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid has a molecular weight of 338.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(cyclopropylsulfamoyl)-2-fluorobenzoic acid is sourced from PubChem (CID 171084137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).