sodium 2-hexyldecyl sulfate

C16H33NaO4S — CID 23696778

IUPACsodium 2-hexyldecyl sulfate
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);/q;+1/p-1
InChIKeySLPFSOBFHLCNBM-UHFFFAOYSA-M
MW344.49 g/mol
LogP1.80
Rot. Bonds15

About sodium 2-hexyldecyl sulfate

sodium 2-hexyldecyl sulfate (PubChem CID 23696778) has the molecular formula C16H33NaO4S and a molecular weight of 344.49 g/mol. Its IUPAC name is sodium 2-hexyldecyl sulfate.

Molecular Properties

Compound Namesodium 2-hexyldecyl sulfate
PubChem CID23696778
Molecular FormulaC16H33NaO4S
Molecular Weight344.49 g/mol
Exact Mass344.20
IUPAC Namesodium 2-hexyldecyl sulfate
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);/q;+1/p-1
InChIKeySLPFSOBFHLCNBM-UHFFFAOYSA-M
XLogP1.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hexyldecyl sulfate?
The IUPAC name of sodium 2-hexyldecyl sulfate (CID 23696778) is sodium 2-hexyldecyl sulfate.
What is the SMILES notation for sodium 2-hexyldecyl sulfate?
The canonical SMILES for sodium 2-hexyldecyl sulfate is CCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hexyldecyl sulfate?
The InChIKey is SLPFSOBFHLCNBM-UHFFFAOYSA-M. 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);/q;+1/p-1.
What are the key properties of sodium 2-hexyldecyl sulfate?
sodium 2-hexyldecyl sulfate has a molecular weight of 344.49 g/mol, XLogP of 1.80, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hexyldecyl sulfate is sourced from PubChem (CID 23696778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).