2-hexadecylsulfanylethoxy dihydrogen phosphate

C18H39O5PS — CID 87744656

IUPAC2-hexadecylsulfanylethoxy dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCCOOP(=O)(O)O
InChIInChI=1S/C18H39O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25-18-16-22-23-24(19,20)21/h2-18H2,1H3,(H2,19,20,21)
InChIKeyQNKKORRUJNLHAC-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.24
Rot. Bonds20

About 2-hexadecylsulfanylethoxy dihydrogen phosphate

2-hexadecylsulfanylethoxy dihydrogen phosphate (PubChem CID 87744656) has the molecular formula C18H39O5PS and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-hexadecylsulfanylethoxy dihydrogen phosphate.

Molecular Properties

Compound Name2-hexadecylsulfanylethoxy dihydrogen phosphate
PubChem CID87744656
Molecular FormulaC18H39O5PS
Molecular Weight398.55 g/mol
Exact Mass398.23
IUPAC Name2-hexadecylsulfanylethoxy dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCCOOP(=O)(O)O
InChIInChI=1S/C18H39O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25-18-16-22-23-24(19,20)21/h2-18H2,1H3,(H2,19,20,21)
InChIKeyQNKKORRUJNLHAC-UHFFFAOYSA-N
XLogP6.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 175712866
CID 175712866
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
CID 170334823
2-octadecylsulfanylethylphosphonic acid
CID 71424321
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
dodecylperoxy dihydrogen phosphate
CID 54416216

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylsulfanylethoxy dihydrogen phosphate?
The IUPAC name of 2-hexadecylsulfanylethoxy dihydrogen phosphate (CID 87744656) is 2-hexadecylsulfanylethoxy dihydrogen phosphate.
What is the SMILES notation for 2-hexadecylsulfanylethoxy dihydrogen phosphate?
The canonical SMILES for 2-hexadecylsulfanylethoxy dihydrogen phosphate is CCCCCCCCCCCCCCCCSCCOOP(=O)(O)O.
What is the InChIKey of 2-hexadecylsulfanylethoxy dihydrogen phosphate?
The InChIKey is QNKKORRUJNLHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25-18-16-22-23-24(19,20)21/h2-18H2,1H3,(H2,19,20,21).
What are the key properties of 2-hexadecylsulfanylethoxy dihydrogen phosphate?
2-hexadecylsulfanylethoxy dihydrogen phosphate has a molecular weight of 398.55 g/mol, XLogP of 6.24, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylsulfanylethoxy dihydrogen phosphate is sourced from PubChem (CID 87744656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).