2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid

C9H6Cl4O3 — CID 123840834

IUPAC2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid
SMILESCC(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C9H6Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h2,14H,1H3,(H,15,16)
InChIKeyFQGWKBPBQZBXFG-UHFFFAOYSA-N
MW303.96 g/mol
LogP4.05
Rot. Bonds2

About 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid

2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid (PubChem CID 123840834) has the molecular formula C9H6Cl4O3 and a molecular weight of 303.96 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid
PubChem CID123840834
Molecular FormulaC9H6Cl4O3
Molecular Weight303.96 g/mol
Exact Mass301.91
IUPAC Name2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid
SMILESCC(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C9H6Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h2,14H,1H3,(H,15,16)
InChIKeyFQGWKBPBQZBXFG-UHFFFAOYSA-N
XLogP4.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid (CID 123840834) is 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid is CC(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid?
The InChIKey is FQGWKBPBQZBXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4O3/c1-2(14)3-4(9(15)16)6(11)8(13)7(12)5(3)10/h2,14H,1H3,(H,15,16).
What are the key properties of 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid?
2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid has a molecular weight of 303.96 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(1-hydroxyethyl)benzoic acid is sourced from PubChem (CID 123840834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).