[chloromethyl(pentoxy)phosphoryl]oxybenzene

C12H18ClO3P — CID 163137726

IUPAC[chloromethyl(pentoxy)phosphoryl]oxybenzene
SMILESCCCCCO[P@@](=O)(CCl)Oc1ccccc1
InChIInChI=1S/C12H18ClO3P/c1-2-3-7-10-15-17(14,11-13)16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3/t17-/m0/s1
InChIKeyIPVHYDOICVIJFB-KRWDZBQOSA-N
MW276.70 g/mol
LogP4.66
Rot. Bonds8

About [chloromethyl(pentoxy)phosphoryl]oxybenzene

[chloromethyl(pentoxy)phosphoryl]oxybenzene (PubChem CID 163137726) has the molecular formula C12H18ClO3P and a molecular weight of 276.70 g/mol. Its IUPAC name is [chloromethyl(pentoxy)phosphoryl]oxybenzene.

Molecular Properties

Compound Name[chloromethyl(pentoxy)phosphoryl]oxybenzene
PubChem CID163137726
Molecular FormulaC12H18ClO3P
Molecular Weight276.70 g/mol
Exact Mass276.07
IUPAC Name[chloromethyl(pentoxy)phosphoryl]oxybenzene
SMILESCCCCCO[P@@](=O)(CCl)Oc1ccccc1
InChIInChI=1S/C12H18ClO3P/c1-2-3-7-10-15-17(14,11-13)16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3/t17-/m0/s1
InChIKeyIPVHYDOICVIJFB-KRWDZBQOSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
[chloromethyl(ethoxy)phosphoryl]oxybenzene
CID 71429135
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
CID 71410364
octadecyl phenyl phosphono phosphate
CID 174802974
1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
[propoxy(prop-2-ynyl)phosphoryl]oxybenzene
CID 91062587

Frequently Asked Questions

What is the IUPAC name of [chloromethyl(pentoxy)phosphoryl]oxybenzene?
The IUPAC name of [chloromethyl(pentoxy)phosphoryl]oxybenzene (CID 163137726) is [chloromethyl(pentoxy)phosphoryl]oxybenzene.
What is the SMILES notation for [chloromethyl(pentoxy)phosphoryl]oxybenzene?
The canonical SMILES for [chloromethyl(pentoxy)phosphoryl]oxybenzene is CCCCCO[P@@](=O)(CCl)Oc1ccccc1.
What is the InChIKey of [chloromethyl(pentoxy)phosphoryl]oxybenzene?
The InChIKey is IPVHYDOICVIJFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C12H18ClO3P/c1-2-3-7-10-15-17(14,11-13)16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3/t17-/m0/s1.
What are the key properties of [chloromethyl(pentoxy)phosphoryl]oxybenzene?
[chloromethyl(pentoxy)phosphoryl]oxybenzene has a molecular weight of 276.70 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [chloromethyl(pentoxy)phosphoryl]oxybenzene is sourced from PubChem (CID 163137726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).