2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate

C21H43O4PS — CID 88719868

IUPAC2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate
SMILESCC=C(COP(=O)(O)O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H43O4PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21(4-2)19-25-26(22,23)24/h4H,3,5-20H2,1-2H3,(H2,22,23,24)
InChIKeyLIUGFLMTFHNYEZ-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.26
Rot. Bonds20

About 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate

2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate (PubChem CID 88719868) has the molecular formula C21H43O4PS and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate
PubChem CID88719868
Molecular FormulaC21H43O4PS
Molecular Weight422.61 g/mol
Exact Mass422.26
IUPAC Name2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate
SMILESCC=C(COP(=O)(O)O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H43O4PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21(4-2)19-25-26(22,23)24/h4H,3,5-20H2,1-2H3,(H2,22,23,24)
InChIKeyLIUGFLMTFHNYEZ-UHFFFAOYSA-N
XLogP7.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate?
The IUPAC name of 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate (CID 88719868) is 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate is CC=C(COP(=O)(O)O)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate?
The InChIKey is LIUGFLMTFHNYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43O4PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21(4-2)19-25-26(22,23)24/h4H,3,5-20H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate?
2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate has a molecular weight of 422.61 g/mol, XLogP of 7.26, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)but-2-enyl dihydrogen phosphate is sourced from PubChem (CID 88719868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).