3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide

C12H8Cl3O8P3 — CID 142711299

IUPAC3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide
SMILESO=P(Cl)(Cl)OP1(=O)Oc2cccc(c2)OP(=O)(Cl)Oc2cccc(c2)O1
InChIInChI=1S/C12H8Cl3O8P3/c13-24(14,16)23-26(18)21-11-5-1-3-9(7-11)19-25(15,17)20-10-4-2-6-12(8-10)22-26/h1-8H
InChIKeyATOBYNNIFVUWQT-UHFFFAOYSA-N
MW479.47 g/mol
LogP6.97
Rot. Bonds2

About 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide

3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide (PubChem CID 142711299) has the molecular formula C12H8Cl3O8P3 and a molecular weight of 479.47 g/mol. Its IUPAC name is 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide.

Molecular Properties

Compound Name3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide
PubChem CID142711299
Molecular FormulaC12H8Cl3O8P3
Molecular Weight479.47 g/mol
Exact Mass477.85
IUPAC Name3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide
SMILESO=P(Cl)(Cl)OP1(=O)Oc2cccc(c2)OP(=O)(Cl)Oc2cccc(c2)O1
InChIInChI=1S/C12H8Cl3O8P3/c13-24(14,16)23-26(18)21-11-5-1-3-9(7-11)19-25(15,17)20-10-4-2-6-12(8-10)22-26/h1-8H
InChIKeyATOBYNNIFVUWQT-UHFFFAOYSA-N
XLogP6.97
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide?
The IUPAC name of 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide (CID 142711299) is 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide.
What is the SMILES notation for 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide?
The canonical SMILES for 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide is O=P(Cl)(Cl)OP1(=O)Oc2cccc(c2)OP(=O)(Cl)Oc2cccc(c2)O1.
What is the InChIKey of 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide?
The InChIKey is ATOBYNNIFVUWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3O8P3/c13-24(14,16)23-26(18)21-11-5-1-3-9(7-11)19-25(15,17)20-10-4-2-6-12(8-10)22-26/h1-8H.
What are the key properties of 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide?
3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide has a molecular weight of 479.47 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-dichlorophosphoryloxy-2,4,10,12-tetraoxa-3λ5,11λ5-diphosphatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene 3,11-dioxide is sourced from PubChem (CID 142711299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).