4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid

C11H12ClNO5S — CID 101303932

IUPAC4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid
SMILESCC(=O)CC(=O)Nc1c(Cl)ccc(S(=O)(=O)O)c1C
InChIInChI=1S/C11H12ClNO5S/c1-6(14)5-10(15)13-11-7(2)9(19(16,17)18)4-3-8(11)12/h3-4H,5H2,1-2H3,(H,13,15)(H,16,17,18)
InChIKeyDXEXYVVIPCQRNB-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.81
Rot. Bonds4

About 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid

4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid (PubChem CID 101303932) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid
PubChem CID101303932
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid
SMILESCC(=O)CC(=O)Nc1c(Cl)ccc(S(=O)(=O)O)c1C
InChIInChI=1S/C11H12ClNO5S/c1-6(14)5-10(15)13-11-7(2)9(19(16,17)18)4-3-8(11)12/h3-4H,5H2,1-2H3,(H,13,15)(H,16,17,18)
InChIKeyDXEXYVVIPCQRNB-UHFFFAOYSA-N
XLogP1.81
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid?
The IUPAC name of 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid (CID 101303932) is 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid?
The canonical SMILES for 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid is CC(=O)CC(=O)Nc1c(Cl)ccc(S(=O)(=O)O)c1C.
What is the InChIKey of 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid?
The InChIKey is DXEXYVVIPCQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-6(14)5-10(15)13-11-7(2)9(19(16,17)18)4-3-8(11)12/h3-4H,5H2,1-2H3,(H,13,15)(H,16,17,18).
What are the key properties of 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid?
4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid has a molecular weight of 305.74 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid is sourced from PubChem (CID 101303932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).