[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane

C13H22Cl4O4P2 — CID 87979264

IUPAC[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane
SMILESO=P(Cl)(OC1CCCCC1)C(Cl)(Cl)P(=O)(Cl)OC1CCCCC1
InChIInChI=1S/C13H22Cl4O4P2/c14-13(15,22(16,18)20-11-7-3-1-4-8-11)23(17,19)21-12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyBEGUKYVEDZQVIK-UHFFFAOYSA-N
MW446.08 g/mol
LogP7.64
Rot. Bonds6

About [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane

[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane (PubChem CID 87979264) has the molecular formula C13H22Cl4O4P2 and a molecular weight of 446.08 g/mol. Its IUPAC name is [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane.

Molecular Properties

Compound Name[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane
PubChem CID87979264
Molecular FormulaC13H22Cl4O4P2
Molecular Weight446.08 g/mol
Exact Mass443.97
IUPAC Name[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane
SMILESO=P(Cl)(OC1CCCCC1)C(Cl)(Cl)P(=O)(Cl)OC1CCCCC1
InChIInChI=1S/C13H22Cl4O4P2/c14-13(15,22(16,18)20-11-7-3-1-4-8-11)23(17,19)21-12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyBEGUKYVEDZQVIK-UHFFFAOYSA-N
XLogP7.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.08
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane?
The IUPAC name of [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane (CID 87979264) is [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane.
What is the SMILES notation for [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane?
The canonical SMILES for [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane is O=P(Cl)(OC1CCCCC1)C(Cl)(Cl)P(=O)(Cl)OC1CCCCC1.
What is the InChIKey of [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane?
The InChIKey is BEGUKYVEDZQVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl4O4P2/c14-13(15,22(16,18)20-11-7-3-1-4-8-11)23(17,19)21-12-9-5-2-6-10-12/h11-12H,1-10H2.
What are the key properties of [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane?
[chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane has a molecular weight of 446.08 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-[dichloro-[chloro(cyclohexyloxy)phosphoryl]methyl]phosphoryl]oxycyclohexane is sourced from PubChem (CID 87979264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).