2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid

C11H12ClNO4S — CID 107090333

IUPAC2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
SMILESC=C(C)CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO4S/c1-7(2)6-13-18(16,17)8-3-4-9(11(14)15)10(12)5-8/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyOSUPEZVRDOUKSG-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.89
Rot. Bonds5

About 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid

2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid (PubChem CID 107090333) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
PubChem CID107090333
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
SMILESC=C(C)CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H12ClNO4S/c1-7(2)6-13-18(16,17)8-3-4-9(11(14)15)10(12)5-8/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyOSUPEZVRDOUKSG-UHFFFAOYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615359
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
3-bromo-4-chloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 106546806
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
2-chloro-4-[2-(2-methoxyethoxy)ethylsulfamoyl]benzoic acid
CID 104654540
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656097
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid (CID 107090333) is 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid is C=C(C)CNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid?
The InChIKey is OSUPEZVRDOUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-7(2)6-13-18(16,17)8-3-4-9(11(14)15)10(12)5-8/h3-5,13H,1,6H2,2H3,(H,14,15).
What are the key properties of 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid?
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid has a molecular weight of 289.74 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 107090333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).