2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid

C16H13Cl2NO8S — CID 154700133

IUPAC2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid
SMILESO=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cc(OS(=O)(=O)O)cc1Cl
InChIInChI=1S/C16H13Cl2NO8S/c17-11-6-10(27-28(23,24)25)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(22)26-8-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)(H,23,24,25)
InChIKeyZAQMXKOBGNZADV-UHFFFAOYSA-N
MW450.25 g/mol
LogP3.09
Rot. Bonds8

About 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid

2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid (PubChem CID 154700133) has the molecular formula C16H13Cl2NO8S and a molecular weight of 450.25 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid
PubChem CID154700133
Molecular FormulaC16H13Cl2NO8S
Molecular Weight450.25 g/mol
Exact Mass448.97
IUPAC Name2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid
SMILESO=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cc(OS(=O)(=O)O)cc1Cl
InChIInChI=1S/C16H13Cl2NO8S/c17-11-6-10(27-28(23,24)25)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(22)26-8-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)(H,23,24,25)
InChIKeyZAQMXKOBGNZADV-UHFFFAOYSA-N
XLogP3.09
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
2-[2-(2,6-dichloro-4-methoxyanilino)phenyl]acetic acid
CID 14389786
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;6-(methylamino)hexane-1,1,2,3,4,5-hexol
CID 25097346
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
CID 52912197
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
(5-amino-2-oxopentyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 157152797
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethylazanium
CID 59352016
[2-(2-methoxyethoxymethoxy)-2-oxoethyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 142648888
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
CID 174660481

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid?
The IUPAC name of 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid (CID 154700133) is 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid?
The canonical SMILES for 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid is O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cc(OS(=O)(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid?
The InChIKey is ZAQMXKOBGNZADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO8S/c17-11-6-10(27-28(23,24)25)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(22)26-8-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)(H,23,24,25).
What are the key properties of 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid?
2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid has a molecular weight of 450.25 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid is sourced from PubChem (CID 154700133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).