2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid

C10H11Cl2NO5S — CID 60661414

IUPAC2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NOCC(=O)O)c1Cl
InChIInChI=1S/C10H11Cl2NO5S/c1-5-3-7(11)6(2)10(9(5)12)19(16,17)13-18-4-8(14)15/h3,13H,4H2,1-2H3,(H,14,15)
InChIKeyVACFRYKJLAIEHK-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.90
Rot. Bonds5

About 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid

2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid (PubChem CID 60661414) has the molecular formula C10H11Cl2NO5S and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
PubChem CID60661414
Molecular FormulaC10H11Cl2NO5S
Molecular Weight328.17 g/mol
Exact Mass326.97
IUPAC Name2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NOCC(=O)O)c1Cl
InChIInChI=1S/C10H11Cl2NO5S/c1-5-3-7(11)6(2)10(9(5)12)19(16,17)13-18-4-8(14)15/h3,13H,4H2,1-2H3,(H,14,15)
InChIKeyVACFRYKJLAIEHK-UHFFFAOYSA-N
XLogP1.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.90
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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Related Compounds

3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]oxyacetic acid
CID 60661245
4-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81067188
2-[(4-chloro-2-methylphenyl)sulfonylamino]oxyacetic acid
CID 61062135
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
CID 174049527
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742
N-(3-aminopropyl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 43605726
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103875890
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
2,5-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,6-dimethylbenzenesulfonamide
CID 115750897
N-(1-aminobutan-2-yl)-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 65193954

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid?
The IUPAC name of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid (CID 60661414) is 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid.
What is the SMILES notation for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid?
The canonical SMILES for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid is Cc1cc(Cl)c(C)c(S(=O)(=O)NOCC(=O)O)c1Cl.
What is the InChIKey of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid?
The InChIKey is VACFRYKJLAIEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO5S/c1-5-3-7(11)6(2)10(9(5)12)19(16,17)13-18-4-8(14)15/h3,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid?
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid has a molecular weight of 328.17 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]oxyacetic acid is sourced from PubChem (CID 60661414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).