[dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid

C7H14Cl2O6P2 — CID 54148021

IUPAC[dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(Cl)(Cl)P(=O)(O)OC1CCCCC1
InChIInChI=1S/C7H14Cl2O6P2/c8-7(9,16(10,11)12)17(13,14)15-6-4-2-1-3-5-6/h6H,1-5H2,(H,13,14)(H2,10,11,12)
InChIKeyOFTCKXOSWBFJSM-UHFFFAOYSA-N
MW327.04 g/mol
LogP2.79
Rot. Bonds4

About [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid

[dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid (PubChem CID 54148021) has the molecular formula C7H14Cl2O6P2 and a molecular weight of 327.04 g/mol. Its IUPAC name is [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid
PubChem CID54148021
Molecular FormulaC7H14Cl2O6P2
Molecular Weight327.04 g/mol
Exact Mass325.96
IUPAC Name[dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(Cl)(Cl)P(=O)(O)OC1CCCCC1
InChIInChI=1S/C7H14Cl2O6P2/c8-7(9,16(10,11)12)17(13,14)15-6-4-2-1-3-5-6/h6H,1-5H2,(H,13,14)(H2,10,11,12)
InChIKeyOFTCKXOSWBFJSM-UHFFFAOYSA-N
XLogP2.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.04
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid?
The IUPAC name of [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid (CID 54148021) is [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid?
The canonical SMILES for [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid is O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC1CCCCC1.
What is the InChIKey of [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid?
The InChIKey is OFTCKXOSWBFJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Cl2O6P2/c8-7(9,16(10,11)12)17(13,14)15-6-4-2-1-3-5-6/h6H,1-5H2,(H,13,14)(H2,10,11,12).
What are the key properties of [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid?
[dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid has a molecular weight of 327.04 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro-[cyclohexyloxy(hydroxy)phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 54148021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).