1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt

C16H34NaO4S — CID 122715484

IUPAC—
SMILESCCCCCCCCC(CCCCCC)COS(=O)(=O)O.[Na]
InChIInChI=1S/C16H34O4S.Na/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19;/h16H,3-15H2,1-2H3,(H,17,18,19);
InChIKeyIBTNKJLUDVVSSW-UHFFFAOYSA-N
MW345.50 g/mol
LogP4.76
Rot. Bonds15

About 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt

1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt (PubChem CID 122715484) has the molecular formula C16H34NaO4S and a molecular weight of 345.50 g/mol.

Molecular Properties

Compound Name1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt
PubChem CID122715484
Molecular FormulaC16H34NaO4S
Molecular Weight345.50 g/mol
Exact Mass345.21
IUPAC Name—
SMILESCCCCCCCCC(CCCCCC)COS(=O)(=O)O.[Na]
InChIInChI=1S/C16H34O4S.Na/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19;/h16H,3-15H2,1-2H3,(H,17,18,19);
InChIKeyIBTNKJLUDVVSSW-UHFFFAOYSA-N
XLogP4.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 54.76
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 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt?
The IUPAC name of 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt (CID 122715484) is not available.
What is the SMILES notation for 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt?
The canonical SMILES for 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt is CCCCCCCCC(CCCCCC)COS(=O)(=O)O.[Na].
What is the InChIKey of 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt?
The InChIKey is IBTNKJLUDVVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S.Na/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19;/h16H,3-15H2,1-2H3,(H,17,18,19);.
What are the key properties of 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt?
1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt has a molecular weight of 345.50 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt is sourced from PubChem (CID 122715484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).