(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate

C21H45O4PS — CID 88719844

IUPAC(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCSCC(C)COP(=O)(O)O
InChIInChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21(2)19-25-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyHSDHGGWHOHUSAJ-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.34
Rot. Bonds21

About (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate

(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate (PubChem CID 88719844) has the molecular formula C21H45O4PS and a molecular weight of 424.63 g/mol. Its IUPAC name is (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
PubChem CID88719844
Molecular FormulaC21H45O4PS
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCSCC(C)COP(=O)(O)O
InChIInChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21(2)19-25-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyHSDHGGWHOHUSAJ-UHFFFAOYSA-N
XLogP7.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
CID 88720402
2-(hexadecylsulfanylmethyl)penta-3,4-dienyl dihydrogen phosphate
CID 88720639
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
CID 88742053
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812

Frequently Asked Questions

What is the IUPAC name of (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate?
The IUPAC name of (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate (CID 88719844) is (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate.
What is the SMILES notation for (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate?
The canonical SMILES for (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate is CCCCCCCCCCCCCCCCCSCC(C)COP(=O)(O)O.
What is the InChIKey of (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate?
The InChIKey is HSDHGGWHOHUSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20-21(2)19-25-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24).
What are the key properties of (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate?
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate has a molecular weight of 424.63 g/mol, XLogP of 7.34, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate is sourced from PubChem (CID 88719844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).