4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid

C11H11BrF3NO4S — CID 115515879

IUPAC4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCCCC(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO4S/c12-8-3-2-7(10(17)18)6-9(8)21(19,20)16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyAZPOWSVTRCSNKZ-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.77
Rot. Bonds6

About 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid

4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid (PubChem CID 115515879) has the molecular formula C11H11BrF3NO4S and a molecular weight of 390.18 g/mol. Its IUPAC name is 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
PubChem CID115515879
Molecular FormulaC11H11BrF3NO4S
Molecular Weight390.18 g/mol
Exact Mass388.95
IUPAC Name4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCCCC(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO4S/c12-8-3-2-7(10(17)18)6-9(8)21(19,20)16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyAZPOWSVTRCSNKZ-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
CID 113326823
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
CID 61463139
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid (CID 115515879) is 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCCCC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
The InChIKey is AZPOWSVTRCSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4S/c12-8-3-2-7(10(17)18)6-9(8)21(19,20)16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18).
What are the key properties of 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid has a molecular weight of 390.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid is sourced from PubChem (CID 115515879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).