2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid

C13H14BrNO4S — CID 106209034

IUPAC2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
SMILESC#CCCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H14BrNO4S/c1-2-3-4-5-8-15-20(18,19)10-6-7-12(14)11(9-10)13(16)17/h1,6-7,9,15H,3-5,8H2,(H,16,17)
InChIKeyZBLAQPOGRMKIQG-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.23
Rot. Bonds7

About 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid

2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid (PubChem CID 106209034) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
PubChem CID106209034
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC Name2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
SMILESC#CCCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H14BrNO4S/c1-2-3-4-5-8-15-20(18,19)10-6-7-12(14)11(9-10)13(16)17/h1,6-7,9,15H,3-5,8H2,(H,16,17)
InChIKeyZBLAQPOGRMKIQG-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
N-hex-5-ynyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 113255945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid (CID 106209034) is 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid is C#CCCCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid?
The InChIKey is ZBLAQPOGRMKIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-2-3-4-5-8-15-20(18,19)10-6-7-12(14)11(9-10)13(16)17/h1,6-7,9,15H,3-5,8H2,(H,16,17).
What are the key properties of 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid?
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid has a molecular weight of 360.23 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 106209034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).