2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid

C11H14ClNO5S — CID 166283566

IUPAC2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NOC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO5S/c1-7-4-5-8(6-9(7)12)19(16,17)13-18-11(2,3)10(14)15/h4-6,13H,1-3H3,(H,14,15)
InChIKeyQVLJJYPEQXEJBQ-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.72
Rot. Bonds5

About 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid

2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid (PubChem CID 166283566) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid
PubChem CID166283566
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NOC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO5S/c1-7-4-5-8(6-9(7)12)19(16,17)13-18-11(2,3)10(14)15/h4-6,13H,1-3H3,(H,14,15)
InChIKeyQVLJJYPEQXEJBQ-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid (CID 166283566) is 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid is Cc1ccc(S(=O)(=O)NOC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid?
The InChIKey is QVLJJYPEQXEJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-7-4-5-8(6-9(7)12)19(16,17)13-18-11(2,3)10(14)15/h4-6,13H,1-3H3,(H,14,15).
What are the key properties of 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid?
2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid has a molecular weight of 307.76 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 166283566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).