2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol

C16H26ClO4P — CID 71410364

IUPAC2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
SMILESCCCCCCCCOP(=O)(CCCl)Oc1ccccc1O
InChIInChI=1S/C16H26ClO4P/c1-2-3-4-5-6-9-13-20-22(19,14-12-17)21-16-11-8-7-10-15(16)18/h7-8,10-11,18H,2-6,9,12-14H2,1H3
InChIKeyUSDFGLPCVBGEDS-UHFFFAOYSA-N
MW348.81 g/mol
LogP5.58
Rot. Bonds12

About 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol

2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol (PubChem CID 71410364) has the molecular formula C16H26ClO4P and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol.

Molecular Properties

Compound Name2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
PubChem CID71410364
Molecular FormulaC16H26ClO4P
Molecular Weight348.81 g/mol
Exact Mass348.13
IUPAC Name2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol
SMILESCCCCCCCCOP(=O)(CCCl)Oc1ccccc1O
InChIInChI=1S/C16H26ClO4P/c1-2-3-4-5-6-9-13-20-22(19,14-12-17)21-16-11-8-7-10-15(16)18/h7-8,10-11,18H,2-6,9,12-14H2,1H3
InChIKeyUSDFGLPCVBGEDS-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.81
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
1-[butyl(heptoxy)phosphoryl]oxy-2-propan-2-yloxybenzene
CID 6425598
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726
2-tridecoxyphenol
CID 67178320
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
CID 25065173
1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724
1-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
hexyl phenyl hydrogen phosphate
CID 66863526
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol?
The IUPAC name of 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol (CID 71410364) is 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol.
What is the SMILES notation for 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol?
The canonical SMILES for 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol is CCCCCCCCOP(=O)(CCCl)Oc1ccccc1O.
What is the InChIKey of 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol?
The InChIKey is USDFGLPCVBGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClO4P/c1-2-3-4-5-6-9-13-20-22(19,14-12-17)21-16-11-8-7-10-15(16)18/h7-8,10-11,18H,2-6,9,12-14H2,1H3.
What are the key properties of 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol?
2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol has a molecular weight of 348.81 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloroethyl(octoxy)phosphoryl]oxyphenol is sourced from PubChem (CID 71410364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).