2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate

C22H45O4PS — CID 88719467

IUPAC2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate
SMILESC=C(COP(=O)(O)O)CSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21-22(2)20-26-27(23,24)25/h2-21H2,1H3,(H2,23,24,25)
InChIKeyHJUXIOBHJPHKNO-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.65
Rot. Bonds22

About 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate

2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate (PubChem CID 88719467) has the molecular formula C22H45O4PS and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate
PubChem CID88719467
Molecular FormulaC22H45O4PS
Molecular Weight436.64 g/mol
Exact Mass436.28
IUPAC Name2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate
SMILESC=C(COP(=O)(O)O)CSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21-22(2)20-26-27(23,24)25/h2-21H2,1H3,(H2,23,24,25)
InChIKeyHJUXIOBHJPHKNO-UHFFFAOYSA-N
XLogP7.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen 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-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate?
The IUPAC name of 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate (CID 88719467) is 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate.
What is the SMILES notation for 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate?
The canonical SMILES for 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate is C=C(COP(=O)(O)O)CSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate?
The InChIKey is HJUXIOBHJPHKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21-22(2)20-26-27(23,24)25/h2-21H2,1H3,(H2,23,24,25).
What are the key properties of 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate?
2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate has a molecular weight of 436.64 g/mol, XLogP of 7.65, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecylsulfanylmethyl)prop-2-enyl dihydrogen phosphate is sourced from PubChem (CID 88719467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).