zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate

C10H7Cl7O5SZn — CID 173044405

IUPACzinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.O.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C10H5Cl7.H2O4S.H2O.Zn/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-5(2,3)4;;/h1-5H;(H2,1,2,3,4);1H2;/q;;;+2/p-2
InChIKeyNDZRRLSMHJNSBX-UHFFFAOYSA-L
MW552.79 g/mol
LogP3.08
Rot. Bonds

About zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate

zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate (PubChem CID 173044405) has the molecular formula C10H7Cl7O5SZn and a molecular weight of 552.79 g/mol. Its IUPAC name is zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate.

Molecular Properties

Compound Namezinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate
PubChem CID173044405
Molecular FormulaC10H7Cl7O5SZn
Molecular Weight552.79 g/mol
Exact Mass547.71
IUPAC Namezinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.O.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C10H5Cl7.H2O4S.H2O.Zn/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-5(2,3)4;;/h1-5H;(H2,1,2,3,4);1H2;/q;;;+2/p-2
InChIKeyNDZRRLSMHJNSBX-UHFFFAOYSA-L
XLogP3.08
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.79
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate?
The IUPAC name of zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate (CID 173044405) is zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate.
What is the SMILES notation for zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate?
The canonical SMILES for zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate is ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.O.O=S(=O)([O-])[O-].[Zn+2].
What is the InChIKey of zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate?
The InChIKey is NDZRRLSMHJNSBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H5Cl7.H2O4S.H2O.Zn/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-5(2,3)4;;/h1-5H;(H2,1,2,3,4);1H2;/q;;;+2/p-2.
What are the key properties of zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate?
zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate has a molecular weight of 552.79 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate is sourced from PubChem (CID 173044405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).