(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate

C18H30ClO5P — CID 57280094

IUPAC(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate
SMILESCCCCCCCCCc1ccccc1OP(=O)(O)OCC(O)CCl
InChIInChI=1S/C18H30ClO5P/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-18(16)24-25(21,22)23-15-17(20)14-19/h9-10,12-13,17,20H,2-8,11,14-15H2,1H3,(H,21,22)
InChIKeyCFWPGJMJYYPTQN-UHFFFAOYSA-N
MW392.86 g/mol
LogP5.08
Rot. Bonds14

About (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate

(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate (PubChem CID 57280094) has the molecular formula C18H30ClO5P and a molecular weight of 392.86 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate
PubChem CID57280094
Molecular FormulaC18H30ClO5P
Molecular Weight392.86 g/mol
Exact Mass392.15
IUPAC Name(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate
SMILESCCCCCCCCCc1ccccc1OP(=O)(O)OCC(O)CCl
InChIInChI=1S/C18H30ClO5P/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-18(16)24-25(21,22)23-15-17(20)14-19/h9-10,12-13,17,20H,2-8,11,14-15H2,1H3,(H,21,22)
InChIKeyCFWPGJMJYYPTQN-UHFFFAOYSA-N
XLogP5.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.86
LogP ≤ 55.08
H-Bond Donors ≤ 52
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

bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836
(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
lithium (2-octylphenyl) phosphate
CID 21408120
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
1-(2-icosylphenoxy)ethyl dihydrogen phosphate
CID 122612545
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate?
The IUPAC name of (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate (CID 57280094) is (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate?
The canonical SMILES for (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate is CCCCCCCCCc1ccccc1OP(=O)(O)OCC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate?
The InChIKey is CFWPGJMJYYPTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClO5P/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-18(16)24-25(21,22)23-15-17(20)14-19/h9-10,12-13,17,20H,2-8,11,14-15H2,1H3,(H,21,22).
What are the key properties of (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate?
(3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate has a molecular weight of 392.86 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) (2-nonylphenyl) hydrogen phosphate is sourced from PubChem (CID 57280094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).