3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid

C14H8Cl2O5 — CID 91431228

IUPAC3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid
SMILESO=C(Oc1c(Cl)ccc(Cl)c1C(=O)O)c1ccccc1O
InChIInChI=1S/C14H8Cl2O5/c15-8-5-6-9(16)12(11(8)13(18)19)21-14(20)7-3-1-2-4-10(7)17/h1-6,17H,(H,18,19)
InChIKeyPKUPBUWBUIGUHB-UHFFFAOYSA-N
MW327.12 g/mol
LogP3.62
Rot. Bonds3

About 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid

3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid (PubChem CID 91431228) has the molecular formula C14H8Cl2O5 and a molecular weight of 327.12 g/mol. Its IUPAC name is 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid
PubChem CID91431228
Molecular FormulaC14H8Cl2O5
Molecular Weight327.12 g/mol
Exact Mass325.97
IUPAC Name3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid
SMILESO=C(Oc1c(Cl)ccc(Cl)c1C(=O)O)c1ccccc1O
InChIInChI=1S/C14H8Cl2O5/c15-8-5-6-9(16)12(11(8)13(18)19)21-14(20)7-3-1-2-4-10(7)17/h1-6,17H,(H,18,19)
InChIKeyPKUPBUWBUIGUHB-UHFFFAOYSA-N
XLogP3.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid?
The IUPAC name of 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid (CID 91431228) is 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid is O=C(Oc1c(Cl)ccc(Cl)c1C(=O)O)c1ccccc1O.
What is the InChIKey of 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid?
The InChIKey is PKUPBUWBUIGUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O5/c15-8-5-6-9(16)12(11(8)13(18)19)21-14(20)7-3-1-2-4-10(7)17/h1-6,17H,(H,18,19).
What are the key properties of 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid?
3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid has a molecular weight of 327.12 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 91431228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).