[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate

C23H50NO7PS2 — CID 88720479

IUPAC[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)O)OCCNS(C)(=O)=O
InChIInChI=1S/C23H50NO7PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-22-23(21-31-32(25,26)27)30-19-18-24-34(2,28)29/h23-24H,3-22H2,1-2H3,(H2,25,26,27)
InChIKeySQBVPBJTIWXUET-UHFFFAOYSA-N
MW547.76 g/mol
LogP5.63
Rot. Bonds26

About [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate

[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate (PubChem CID 88720479) has the molecular formula C23H50NO7PS2 and a molecular weight of 547.76 g/mol. Its IUPAC name is [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
PubChem CID88720479
Molecular FormulaC23H50NO7PS2
Molecular Weight547.76 g/mol
Exact Mass547.28
IUPAC Name[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)O)OCCNS(C)(=O)=O
InChIInChI=1S/C23H50NO7PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-22-23(21-31-32(25,26)27)30-19-18-24-34(2,28)29/h23-24H,3-22H2,1-2H3,(H2,25,26,27)
InChIKeySQBVPBJTIWXUET-UHFFFAOYSA-N
XLogP5.63
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88726765
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
(2-decoxy-3-dodecylsulfanylpropoxy)-morpholin-4-ylphosphinic acid
CID 58776122
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
(4-bromo-1-hexadecylsulfanyl-5-phosphonooxypentan-2-yl) acetate
CID 88742053
[2-(hexadecylsulfanylmethyl)-3-methylsulfinylpropyl] dihydrogen phosphate
CID 88720402

Frequently Asked Questions

What is the IUPAC name of [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate?
The IUPAC name of [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate (CID 88720479) is [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate.
What is the SMILES notation for [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate?
The canonical SMILES for [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCSCC(COP(=O)(O)O)OCCNS(C)(=O)=O.
What is the InChIKey of [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate?
The InChIKey is SQBVPBJTIWXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50NO7PS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-22-23(21-31-32(25,26)27)30-19-18-24-34(2,28)29/h23-24H,3-22H2,1-2H3,(H2,25,26,27).
What are the key properties of [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate?
[3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate has a molecular weight of 547.76 g/mol, XLogP of 5.63, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-heptadecylsulfanyl-2-[2-(methanesulfonamido)ethoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 88720479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).