2-(2-octadecoxyethoxy)ethyl hydrogen sulfate

C22H46O6S — CID 100956617

IUPAC2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOS(=O)(=O)O
InChIInChI=1S/C22H46O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H,23,24,25)
InChIKeyGDIVHKFTUWQPLS-UHFFFAOYSA-N
MW438.67 g/mol
LogP6.10
Rot. Bonds24

About 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate

2-(2-octadecoxyethoxy)ethyl hydrogen sulfate (PubChem CID 100956617) has the molecular formula C22H46O6S and a molecular weight of 438.67 g/mol. Its IUPAC name is 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
PubChem CID100956617
Molecular FormulaC22H46O6S
Molecular Weight438.67 g/mol
Exact Mass438.30
IUPAC Name2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOS(=O)(=O)O
InChIInChI=1S/C22H46O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H,23,24,25)
InChIKeyGDIVHKFTUWQPLS-UHFFFAOYSA-N
XLogP6.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-[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
sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
CID 171000795
CID 171000795
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
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate?
The IUPAC name of 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate (CID 100956617) is 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate?
The canonical SMILES for 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate is CCCCCCCCCCCCCCCCCCOCCOCCOS(=O)(=O)O.
What is the InChIKey of 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate?
The InChIKey is GDIVHKFTUWQPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H,23,24,25).
What are the key properties of 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate?
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate has a molecular weight of 438.67 g/mol, XLogP of 6.10, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadecoxyethoxy)ethyl hydrogen sulfate is sourced from PubChem (CID 100956617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).