[(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate

C26H53O7S- — CID 58491984

IUPAC[(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate
SMILESCCCCCCCCCCOC[C@@](CCCCCCOCCCCC)(COC)COS(=O)(=O)[O-]
InChIInChI=1S/C26H54O7S/c1-4-6-8-9-10-11-13-18-22-32-24-26(23-30-3,25-33-34(27,28)29)19-15-12-14-17-21-31-20-16-7-5-2/h4-25H2,1-3H3,(H,27,28,29)/p-1/t26-/m1/s1
InChIKeyXSJMXKWTADZSNC-AREMUKBSSA-M
MW509.77 g/mol
LogP6.41
Rot. Bonds27

About [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate

[(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate (PubChem CID 58491984) has the molecular formula C26H53O7S- and a molecular weight of 509.77 g/mol. Its IUPAC name is [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate.

Molecular Properties

Compound Name[(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate
PubChem CID58491984
Molecular FormulaC26H53O7S-
Molecular Weight509.77 g/mol
Exact Mass509.35
IUPAC Name[(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate
SMILESCCCCCCCCCCOC[C@@](CCCCCCOCCCCC)(COC)COS(=O)(=O)[O-]
InChIInChI=1S/C26H54O7S/c1-4-6-8-9-10-11-13-18-22-32-24-26(23-30-3,25-33-34(27,28)29)19-15-12-14-17-21-31-20-16-7-5-2/h4-25H2,1-3H3,(H,27,28,29)/p-1/t26-/m1/s1
InChIKeyXSJMXKWTADZSNC-AREMUKBSSA-M
XLogP6.41
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.77
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 4-decoxybutyl sulfate
CID 23689434
potassium 4-octoxybutyl sulfate
CID 23689427
potassium 4-decoxybutyl sulfate
CID 23689433
2-tridecoxyethyl sulfate
CID 123176891
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
calcium nonyl sulfate
CID 101286747
sodium 12-butoxydodecyl sulfate
CID 170847606
disodium;1-tridecoxytridecane;sulfate
CID 57376278
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate?
The IUPAC name of [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate (CID 58491984) is [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate.
What is the SMILES notation for [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate?
The canonical SMILES for [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate is CCCCCCCCCCOC[C@@](CCCCCCOCCCCC)(COC)COS(=O)(=O)[O-].
What is the InChIKey of [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate?
The InChIKey is XSJMXKWTADZSNC-AREMUKBSSA-M. The full InChI is InChI=1S/C26H54O7S/c1-4-6-8-9-10-11-13-18-22-32-24-26(23-30-3,25-33-34(27,28)29)19-15-12-14-17-21-31-20-16-7-5-2/h4-25H2,1-3H3,(H,27,28,29)/p-1/t26-/m1/s1.
What are the key properties of [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate?
[(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate has a molecular weight of 509.77 g/mol, XLogP of 6.41, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(decoxymethyl)-2-(methoxymethyl)-8-pentoxyoctyl] sulfate is sourced from PubChem (CID 58491984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).