(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'}

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Related Compounds

(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
CID 172763813
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate
CID 57280094
1-[butoxy(ethyl)phosphoryl]oxy-2-chlorobenzene
CID 25065173
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
hexyl phenyl hydrogen phosphate
CID 66863526
bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate
CID 175868555
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743830
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967

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).