sodium 2-dodecoxyethyl hydrogen sulfate

C14H30NaO5S+ — CID 23618880

IUPACsodium 2-dodecoxyethyl hydrogen sulfate
SMILESCCCCCCCCCCCCOCCOS(=O)(=O)O.[Na+]
InChIInChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1
InChIKeyASEFUFIKYOCPIJ-UHFFFAOYSA-N
MW333.45 g/mol
LogP0.75
Rot. Bonds15

About sodium 2-dodecoxyethyl hydrogen sulfate

sodium 2-dodecoxyethyl hydrogen sulfate (PubChem CID 23618880) has the molecular formula C14H30NaO5S+ and a molecular weight of 333.45 g/mol. Its IUPAC name is sodium 2-dodecoxyethyl hydrogen sulfate.

Molecular Properties

Compound Namesodium 2-dodecoxyethyl hydrogen sulfate
PubChem CID23618880
Molecular FormulaC14H30NaO5S+
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Namesodium 2-dodecoxyethyl hydrogen sulfate
SMILESCCCCCCCCCCCCOCCOS(=O)(=O)O.[Na+]
InChIInChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1
InChIKeyASEFUFIKYOCPIJ-UHFFFAOYSA-N
XLogP0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 171000795
CID 171000795
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301
2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate
CID 90831660
2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate
CID 90894715
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
calcium;2-butoxyethyl hydrogen sulfate;hydride
CID 173344418
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecoxyethyl hydrogen sulfate?
The IUPAC name of sodium 2-dodecoxyethyl hydrogen sulfate (CID 23618880) is sodium 2-dodecoxyethyl hydrogen sulfate.
What is the SMILES notation for sodium 2-dodecoxyethyl hydrogen sulfate?
The canonical SMILES for sodium 2-dodecoxyethyl hydrogen sulfate is CCCCCCCCCCCCOCCOS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-dodecoxyethyl hydrogen sulfate?
The InChIKey is ASEFUFIKYOCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1.
What are the key properties of sodium 2-dodecoxyethyl hydrogen sulfate?
sodium 2-dodecoxyethyl hydrogen sulfate has a molecular weight of 333.45 g/mol, XLogP of 0.75, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecoxyethyl hydrogen sulfate is sourced from PubChem (CID 23618880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).