3-heptadecylsulfanylpropyl methyl hydrogen phosphate

C21H45O4PS — CID 175908049

IUPAC3-heptadecylsulfanylpropyl methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCSCCCOP(=O)(O)OC
InChIInChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-21-18-19-25-26(22,23)24-2/h3-21H2,1-2H3,(H,22,23)
InChIKeyPPDJZOCDGCWQMS-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.74
Rot. Bonds22

About 3-heptadecylsulfanylpropyl methyl hydrogen phosphate

3-heptadecylsulfanylpropyl methyl hydrogen phosphate (PubChem CID 175908049) has the molecular formula C21H45O4PS and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-heptadecylsulfanylpropyl methyl hydrogen phosphate.

Molecular Properties

Compound Name3-heptadecylsulfanylpropyl methyl hydrogen phosphate
PubChem CID175908049
Molecular FormulaC21H45O4PS
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name3-heptadecylsulfanylpropyl methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCSCCCOP(=O)(O)OC
InChIInChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-21-18-19-25-26(22,23)24-2/h3-21H2,1-2H3,(H,22,23)
InChIKeyPPDJZOCDGCWQMS-UHFFFAOYSA-N
XLogP7.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
azane;methyl octyl hydrogen phosphate
CID 175087561
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676

Frequently Asked Questions

What is the IUPAC name of 3-heptadecylsulfanylpropyl methyl hydrogen phosphate?
The IUPAC name of 3-heptadecylsulfanylpropyl methyl hydrogen phosphate (CID 175908049) is 3-heptadecylsulfanylpropyl methyl hydrogen phosphate.
What is the SMILES notation for 3-heptadecylsulfanylpropyl methyl hydrogen phosphate?
The canonical SMILES for 3-heptadecylsulfanylpropyl methyl hydrogen phosphate is CCCCCCCCCCCCCCCCCSCCCOP(=O)(O)OC.
What is the InChIKey of 3-heptadecylsulfanylpropyl methyl hydrogen phosphate?
The InChIKey is PPDJZOCDGCWQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-21-18-19-25-26(22,23)24-2/h3-21H2,1-2H3,(H,22,23).
What are the key properties of 3-heptadecylsulfanylpropyl methyl hydrogen phosphate?
3-heptadecylsulfanylpropyl methyl hydrogen phosphate has a molecular weight of 424.63 g/mol, XLogP of 7.74, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecylsulfanylpropyl methyl hydrogen phosphate is sourced from PubChem (CID 175908049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).