(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate

C23H46BrO6PS — CID 88742053

IUPAC(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCSCC(CC(Br)COP(=O)(O)O)OC(C)=O
InChIInChI=1S/C23H46BrO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-20-23(30-21(2)25)18-22(24)19-29-31(26,27)28/h22-23H,3-20H2,1-2H3,(H2,26,27,28)
InChIKeyFYVLQUCDFPKOCT-UHFFFAOYSA-N
MW561.56 g/mol
LogP7.40
Rot. Bonds23

About (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate

(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate (PubChem CID 88742053) has the molecular formula C23H46BrO6PS and a molecular weight of 561.56 g/mol. Its IUPAC name is (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate.

Molecular Properties

Compound Name(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
PubChem CID88742053
Molecular FormulaC23H46BrO6PS
Molecular Weight561.56 g/mol
Exact Mass560.19
IUPAC Name(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCSCC(CC(Br)COP(=O)(O)O)OC(C)=O
InChIInChI=1S/C23H46BrO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-20-23(30-21(2)25)18-22(24)19-29-31(26,27)28/h22-23H,3-20H2,1-2H3,(H2,26,27,28)
InChIKeyFYVLQUCDFPKOCT-UHFFFAOYSA-N
XLogP7.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
(1-acetyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 138177055
[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
CID 88720402
(1-acetyloxy-3-phosphonooxypropan-2-yl) decanoate
CID 138126690
(1-acetyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138213262
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
CID 88720479
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 15-acetylsulfanylpentadecanoate
CID 59521215
[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
CID 59522011

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate?
The IUPAC name of (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate (CID 88742053) is (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate.
What is the SMILES notation for (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate?
The canonical SMILES for (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate is CCCCCCCCCCCCCCCCSCC(CC(Br)COP(=O)(O)O)OC(C)=O.
What is the InChIKey of (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate?
The InChIKey is FYVLQUCDFPKOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46BrO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-20-23(30-21(2)25)18-22(24)19-29-31(26,27)28/h22-23H,3-20H2,1-2H3,(H2,26,27,28).
What are the key properties of (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate?
(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate has a molecular weight of 561.56 g/mol, XLogP of 7.40, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate is sourced from PubChem (CID 88742053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).