1-hexadecylsulfanylethyl dihydrogen phosphate

C18H39O4PS — CID 140560713

IUPAC1-hexadecylsulfanylethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSC(C)OP(=O)(O)O
InChIInChI=1S/C18H39O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18(2)22-23(19,20)21/h18H,3-17H2,1-2H3,(H2,19,20,21)
InChIKeyCLQZDCASKRHGHX-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.66
Rot. Bonds18

About 1-hexadecylsulfanylethyl dihydrogen phosphate

1-hexadecylsulfanylethyl dihydrogen phosphate (PubChem CID 140560713) has the molecular formula C18H39O4PS and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-hexadecylsulfanylethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-hexadecylsulfanylethyl dihydrogen phosphate
PubChem CID140560713
Molecular FormulaC18H39O4PS
Molecular Weight382.55 g/mol
Exact Mass382.23
IUPAC Name1-hexadecylsulfanylethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSC(C)OP(=O)(O)O
InChIInChI=1S/C18H39O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18(2)22-23(19,20)21/h18H,3-17H2,1-2H3,(H2,19,20,21)
InChIKeyCLQZDCASKRHGHX-UHFFFAOYSA-N
XLogP6.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylsulfanylethyl dihydrogen phosphate?
The IUPAC name of 1-hexadecylsulfanylethyl dihydrogen phosphate (CID 140560713) is 1-hexadecylsulfanylethyl dihydrogen phosphate.
What is the SMILES notation for 1-hexadecylsulfanylethyl dihydrogen phosphate?
The canonical SMILES for 1-hexadecylsulfanylethyl dihydrogen phosphate is CCCCCCCCCCCCCCCCSC(C)OP(=O)(O)O.
What is the InChIKey of 1-hexadecylsulfanylethyl dihydrogen phosphate?
The InChIKey is CLQZDCASKRHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18(2)22-23(19,20)21/h18H,3-17H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-hexadecylsulfanylethyl dihydrogen phosphate?
1-hexadecylsulfanylethyl dihydrogen phosphate has a molecular weight of 382.55 g/mol, XLogP of 6.66, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylsulfanylethyl dihydrogen phosphate is sourced from PubChem (CID 140560713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).