carbonic acid;bis(2,3,4,5,6-pentachlorophenol)

C13H4Cl10O5 — CID 57358650

IUPACcarbonic acid;bis(2,3,4,5,6-pentachlorophenol)
SMILESO=C(O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/2C6HCl5O.CH2O3/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h2*12H;(H2,2,3,4)
InChIKeyHNHZCNLERVKSFO-UHFFFAOYSA-N
MW594.70 g/mol
LogP9.54
Rot. Bonds

About carbonic acid;bis(2,3,4,5,6-pentachlorophenol)

carbonic acid;bis(2,3,4,5,6-pentachlorophenol) (PubChem CID 57358650) has the molecular formula C13H4Cl10O5 and a molecular weight of 594.70 g/mol. Its IUPAC name is carbonic acid;bis(2,3,4,5,6-pentachlorophenol).

Molecular Properties

Compound Namecarbonic acid;bis(2,3,4,5,6-pentachlorophenol)
PubChem CID57358650
Molecular FormulaC13H4Cl10O5
Molecular Weight594.70 g/mol
Exact Mass589.69
IUPAC Namecarbonic acid;bis(2,3,4,5,6-pentachlorophenol)
SMILESO=C(O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/2C6HCl5O.CH2O3/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h2*12H;(H2,2,3,4)
InChIKeyHNHZCNLERVKSFO-UHFFFAOYSA-N
XLogP9.54
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(2,3,4,5,6-pentachlorophenol)?
The IUPAC name of carbonic acid;bis(2,3,4,5,6-pentachlorophenol) (CID 57358650) is carbonic acid;bis(2,3,4,5,6-pentachlorophenol).
What is the SMILES notation for carbonic acid;bis(2,3,4,5,6-pentachlorophenol)?
The canonical SMILES for carbonic acid;bis(2,3,4,5,6-pentachlorophenol) is O=C(O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of carbonic acid;bis(2,3,4,5,6-pentachlorophenol)?
The InChIKey is HNHZCNLERVKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6HCl5O.CH2O3/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h2*12H;(H2,2,3,4).
What are the key properties of carbonic acid;bis(2,3,4,5,6-pentachlorophenol)?
carbonic acid;bis(2,3,4,5,6-pentachlorophenol) has a molecular weight of 594.70 g/mol, XLogP of 9.54, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(2,3,4,5,6-pentachlorophenol) is sourced from PubChem (CID 57358650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).