3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate

C6H8Cl4O5 — CID 139107027

IUPAC3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate
SMILESO.O.O.Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O2.3H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h11-12H;3*1H2
InChIKeyUYDSRYNTXBRZSD-UHFFFAOYSA-N
MW301.94 g/mol
LogP1.24
Rot. Bonds

About 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate

3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate (PubChem CID 139107027) has the molecular formula C6H8Cl4O5 and a molecular weight of 301.94 g/mol. Its IUPAC name is 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate.

Molecular Properties

Compound Name3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate
PubChem CID139107027
Molecular FormulaC6H8Cl4O5
Molecular Weight301.94 g/mol
Exact Mass299.91
IUPAC Name3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate
SMILESO.O.O.Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O2.3H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h11-12H;3*1H2
InChIKeyUYDSRYNTXBRZSD-UHFFFAOYSA-N
XLogP1.24
TPSA134.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.94
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate?
The IUPAC name of 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate (CID 139107027) is 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate.
What is the SMILES notation for 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate?
The canonical SMILES for 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate is O.O.O.Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate?
The InChIKey is UYDSRYNTXBRZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl4O2.3H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;/h11-12H;3*1H2.
What are the key properties of 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate?
3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate has a molecular weight of 301.94 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachlorobenzene-1,2-diol;trihydrate is sourced from PubChem (CID 139107027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).