sodium decan-2-yl sulfate

C10H21NaO4S — CID 23688954

IUPACsodium decan-2-yl sulfate
SMILESCCCCCCCCC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O4S.Na/c1-3-4-5-6-7-8-9-10(2)14-15(11,12)13;/h10H,3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyUOCBNOYTNWINFD-UHFFFAOYSA-M
MW260.33 g/mol
LogP-0.39
Rot. Bonds9

About sodium decan-2-yl sulfate

sodium decan-2-yl sulfate (PubChem CID 23688954) has the molecular formula C10H21NaO4S and a molecular weight of 260.33 g/mol. Its IUPAC name is sodium decan-2-yl sulfate.

Molecular Properties

Compound Namesodium decan-2-yl sulfate
PubChem CID23688954
Molecular FormulaC10H21NaO4S
Molecular Weight260.33 g/mol
Exact Mass260.11
IUPAC Namesodium decan-2-yl sulfate
SMILESCCCCCCCCC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O4S.Na/c1-3-4-5-6-7-8-9-10(2)14-15(11,12)13;/h10H,3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyUOCBNOYTNWINFD-UHFFFAOYSA-M
XLogP-0.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.39
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 decan-2-yl sulfate?
The IUPAC name of sodium decan-2-yl sulfate (CID 23688954) is sodium decan-2-yl sulfate.
What is the SMILES notation for sodium decan-2-yl sulfate?
The canonical SMILES for sodium decan-2-yl sulfate is CCCCCCCCC(C)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium decan-2-yl sulfate?
The InChIKey is UOCBNOYTNWINFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O4S.Na/c1-3-4-5-6-7-8-9-10(2)14-15(11,12)13;/h10H,3-9H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium decan-2-yl sulfate?
sodium decan-2-yl sulfate has a molecular weight of 260.33 g/mol, XLogP of -0.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium decan-2-yl sulfate is sourced from PubChem (CID 23688954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).