sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate

C18H37NaO7S — CID 101020285

IUPACsodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
SMILESCCCCCCCCCCOCCOCCOCC(CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O7S.Na/c1-3-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18(4-2)25-26(19,20)21;/h18H,3-17H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyUZQLOPACUMMVIG-UHFFFAOYSA-M
MW420.54 g/mol
LogP0.44
Rot. Bonds20

About sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate

sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate (PubChem CID 101020285) has the molecular formula C18H37NaO7S and a molecular weight of 420.54 g/mol. Its IUPAC name is sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate.

Molecular Properties

Compound Namesodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
PubChem CID101020285
Molecular FormulaC18H37NaO7S
Molecular Weight420.54 g/mol
Exact Mass420.22
IUPAC Namesodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
SMILESCCCCCCCCCCOCCOCCOCC(CC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O7S.Na/c1-3-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18(4-2)25-26(19,20)21;/h18H,3-17H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyUZQLOPACUMMVIG-UHFFFAOYSA-M
XLogP0.44
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.44
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

1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate
CID 101020272
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
disodium;1-tridecoxytridecane;sulfate
CID 57376278
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate
CID 23675883
sodium 1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl sulfate
CID 175684919
sodium 2-[2-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 132838718
sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 102426084
sodium 2-[2-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 175684704
sodium nonacosan-15-yl sulfate
CID 175684938
2-octoxyethyl sulfate
CID 59378503
sodium tetratriacontan-17-yl sulfate
CID 23708197

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate?
The IUPAC name of sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate (CID 101020285) is sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate.
What is the SMILES notation for sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate?
The canonical SMILES for sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate is CCCCCCCCCCOCCOCCOCC(CC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate?
The InChIKey is UZQLOPACUMMVIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O7S.Na/c1-3-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18(4-2)25-26(19,20)21;/h18H,3-17H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate?
sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate has a molecular weight of 420.54 g/mol, XLogP of 0.44, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate is sourced from PubChem (CID 101020285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).