2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid

C13H13Cl2NO4S — CID 106224222

IUPAC2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO4S/c1-3-5-8(4-2)16-21(19,20)12-6-9(13(17)18)10(14)7-11(12)15/h2,6-8,16H,3,5H2,1H3,(H,17,18)
InChIKeyQCQTXQINFWTTLX-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.77
Rot. Bonds6

About 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid

2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid (PubChem CID 106224222) has the molecular formula C13H13Cl2NO4S and a molecular weight of 350.22 g/mol. Its IUPAC name is 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
PubChem CID106224222
Molecular FormulaC13H13Cl2NO4S
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO4S/c1-3-5-8(4-2)16-21(19,20)12-6-9(13(17)18)10(14)7-11(12)15/h2,6-8,16H,3,5H2,1H3,(H,17,18)
InChIKeyQCQTXQINFWTTLX-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 ≤ 500350.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
CID 106224311
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898810
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
CID 106224220
4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106228954
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
2,4-dichloro-5-(dimethylaminocarbamoyl)-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 9179630
2,4-dichloro-5-(1-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 45412910

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid (CID 106224222) is 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid is C#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid?
The InChIKey is QCQTXQINFWTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4S/c1-3-5-8(4-2)16-21(19,20)12-6-9(13(17)18)10(14)7-11(12)15/h2,6-8,16H,3,5H2,1H3,(H,17,18).
What are the key properties of 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid?
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid has a molecular weight of 350.22 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 2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 106224222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).