5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid

C11H10ClNO4S — CID 82883031

IUPAC5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C11H10ClNO4S/c1-3-4-13-18(16,17)10-6-8(12)5-9(7(10)2)11(14)15/h1,5-6,13H,4H2,2H3,(H,14,15)
InChIKeyQNOVVADQOJXCDM-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.26
Rot. Bonds4

About 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid

5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid (PubChem CID 82883031) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
PubChem CID82883031
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C11H10ClNO4S/c1-3-4-13-18(16,17)10-6-8(12)5-9(7(10)2)11(14)15/h1,5-6,13H,4H2,2H3,(H,14,15)
InChIKeyQNOVVADQOJXCDM-UHFFFAOYSA-N
XLogP1.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.26
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
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
5-chloro-2-methyl-3-(pyridazin-3-ylmethylsulfamoyl)benzoic acid
CID 167946559
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
5-chloro-2-methyl-3-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 82890326
5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 82813853
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid (CID 82883031) is 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid is C#CCNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid?
The InChIKey is QNOVVADQOJXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-3-4-13-18(16,17)10-6-8(12)5-9(7(10)2)11(14)15/h1,5-6,13H,4H2,2H3,(H,14,15).
What are the key properties of 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid?
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid has a molecular weight of 287.72 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 82883031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).