[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate

C28H52NO8PS — CID 175428231

IUPAC[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCc1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C28H52NO8PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-24-27(25-37-38(30,31)32)36-23-26-20-28(22-29-21-26)39(2,33)34/h20-22,27H,3-19,23-25H2,1-2H3,(H2,30,31,32)
InChIKeyLPFUHVYFVUZZGM-UHFFFAOYSA-N
MW593.76 g/mol
LogP6.76
Rot. Bonds26

About [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate

[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate (PubChem CID 175428231) has the molecular formula C28H52NO8PS and a molecular weight of 593.76 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
PubChem CID175428231
Molecular FormulaC28H52NO8PS
Molecular Weight593.76 g/mol
Exact Mass593.32
IUPAC Name[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCc1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C28H52NO8PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-24-27(25-37-38(30,31)32)36-23-26-20-28(22-29-21-26)39(2,33)34/h20-22,27H,3-19,23-25H2,1-2H3,(H2,30,31,32)
InChIKeyLPFUHVYFVUZZGM-UHFFFAOYSA-N
XLogP6.76
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol
CID 165055912
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate
CID 167057290
[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The IUPAC name of [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate (CID 175428231) is [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The canonical SMILES for [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCc1cncc(S(C)(=O)=O)c1.
What is the InChIKey of [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The InChIKey is LPFUHVYFVUZZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52NO8PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-24-27(25-37-38(30,31)32)36-23-26-20-28(22-29-21-26)39(2,33)34/h20-22,27H,3-19,23-25H2,1-2H3,(H2,30,31,32).
What are the key properties of [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate has a molecular weight of 593.76 g/mol, XLogP of 6.76, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate is sourced from PubChem (CID 175428231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).