(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate

C21H36ClO5P — CID 10741527

IUPAC(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCO[C@@H](C)COP(=O)(O)Oc1ccccc1Cl
InChIInChI=1S/C21H36ClO5P/c1-3-4-5-6-7-8-9-10-11-14-17-25-19(2)18-26-28(23,24)27-21-16-13-12-15-20(21)22/h12-13,15-16,19H,3-11,14,17-18H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyKZRGQJMGTMUETP-IBGZPJMESA-N
MW434.94 g/mol
LogP7.16
Rot. Bonds17

About (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate

(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate (PubChem CID 10741527) has the molecular formula C21H36ClO5P and a molecular weight of 434.94 g/mol. Its IUPAC name is (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
PubChem CID10741527
Molecular FormulaC21H36ClO5P
Molecular Weight434.94 g/mol
Exact Mass434.20
IUPAC Name(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCO[C@@H](C)COP(=O)(O)Oc1ccccc1Cl
InChIInChI=1S/C21H36ClO5P/c1-3-4-5-6-7-8-9-10-11-14-17-25-19(2)18-26-28(23,24)27-21-16-13-12-15-20(21)22/h12-13,15-16,19H,3-11,14,17-18H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyKZRGQJMGTMUETP-IBGZPJMESA-N
XLogP7.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate?
The IUPAC name of (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate (CID 10741527) is (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate.
What is the SMILES notation for (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate?
The canonical SMILES for (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCO[C@@H](C)COP(=O)(O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate?
The InChIKey is KZRGQJMGTMUETP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H36ClO5P/c1-3-4-5-6-7-8-9-10-11-14-17-25-19(2)18-26-28(23,24)27-21-16-13-12-15-20(21)22/h12-13,15-16,19H,3-11,14,17-18H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate?
(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate has a molecular weight of 434.94 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 10741527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).