2-octyldodecyl hydrogen sulfate

C20H42O4S — CID 6365778

IUPAC2-octyldodecyl hydrogen sulfate
SMILESCCCCCCCCCCC(CCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C20H42O4S/c1-3-5-7-9-11-12-14-16-18-20(19-24-25(21,22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,21,22,23)
InChIKeyHTICBIANTYCPMS-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.70
Rot. Bonds19

About 2-octyldodecyl hydrogen sulfate

2-octyldodecyl hydrogen sulfate (PubChem CID 6365778) has the molecular formula C20H42O4S and a molecular weight of 378.62 g/mol. Its IUPAC name is 2-octyldodecyl hydrogen sulfate.

Molecular Properties

Compound Name2-octyldodecyl hydrogen sulfate
PubChem CID6365778
Molecular FormulaC20H42O4S
Molecular Weight378.62 g/mol
Exact Mass378.28
IUPAC Name2-octyldodecyl hydrogen sulfate
SMILESCCCCCCCCCCC(CCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C20H42O4S/c1-3-5-7-9-11-12-14-16-18-20(19-24-25(21,22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,21,22,23)
InChIKeyHTICBIANTYCPMS-UHFFFAOYSA-N
XLogP6.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl hydrogen sulfate?
The IUPAC name of 2-octyldodecyl hydrogen sulfate (CID 6365778) is 2-octyldodecyl hydrogen sulfate.
What is the SMILES notation for 2-octyldodecyl hydrogen sulfate?
The canonical SMILES for 2-octyldodecyl hydrogen sulfate is CCCCCCCCCCC(CCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-octyldodecyl hydrogen sulfate?
The InChIKey is HTICBIANTYCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S/c1-3-5-7-9-11-12-14-16-18-20(19-24-25(21,22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,21,22,23).
What are the key properties of 2-octyldodecyl hydrogen sulfate?
2-octyldodecyl hydrogen sulfate has a molecular weight of 378.62 g/mol, XLogP of 6.70, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl hydrogen sulfate is sourced from PubChem (CID 6365778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).