2-dodecyltetradecoxy sulfo sulfate

C26H54O8S2 — CID 162228466

IUPAC2-dodecyltetradecoxy sulfo sulfate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)COOS(=O)(=O)OS(=O)(=O)O
InChIInChI=1S/C26H54O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-32-33-36(30,31)34-35(27,28)29)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,27,28,29)
InChIKeyGKZAMAZRYKQFLI-UHFFFAOYSA-N
MW558.84 g/mol
LogP8.24
Rot. Bonds28

About 2-dodecyltetradecoxy sulfo sulfate

2-dodecyltetradecoxy sulfo sulfate (PubChem CID 162228466) has the molecular formula C26H54O8S2 and a molecular weight of 558.84 g/mol. Its IUPAC name is 2-dodecyltetradecoxy sulfo sulfate.

Molecular Properties

Compound Name2-dodecyltetradecoxy sulfo sulfate
PubChem CID162228466
Molecular FormulaC26H54O8S2
Molecular Weight558.84 g/mol
Exact Mass558.33
IUPAC Name2-dodecyltetradecoxy sulfo sulfate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)COOS(=O)(=O)OS(=O)(=O)O
InChIInChI=1S/C26H54O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-32-33-36(30,31)34-35(27,28)29)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,27,28,29)
InChIKeyGKZAMAZRYKQFLI-UHFFFAOYSA-N
XLogP8.24
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
octadecan-9-yl sulfo sulfate
CID 154422856
2-butyldecyl 2-sulfooxyacetate
CID 18954978
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
methanesulfonic acid;2-tetradecyloctadecyl 2-aminoacetate
CID 175748375

Frequently Asked Questions

What is the IUPAC name of 2-dodecyltetradecoxy sulfo sulfate?
The IUPAC name of 2-dodecyltetradecoxy sulfo sulfate (CID 162228466) is 2-dodecyltetradecoxy sulfo sulfate.
What is the SMILES notation for 2-dodecyltetradecoxy sulfo sulfate?
The canonical SMILES for 2-dodecyltetradecoxy sulfo sulfate is CCCCCCCCCCCCC(CCCCCCCCCCCC)COOS(=O)(=O)OS(=O)(=O)O.
What is the InChIKey of 2-dodecyltetradecoxy sulfo sulfate?
The InChIKey is GKZAMAZRYKQFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-32-33-36(30,31)34-35(27,28)29)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,27,28,29).
What are the key properties of 2-dodecyltetradecoxy sulfo sulfate?
2-dodecyltetradecoxy sulfo sulfate has a molecular weight of 558.84 g/mol, XLogP of 8.24, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyltetradecoxy sulfo sulfate is sourced from PubChem (CID 162228466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).