sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate

C14H30NaO4S+ — CID 23616627

IUPACsodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate
SMILESCCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1
InChIKeyFVEFRICMTUKAML-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.22
Rot. Bonds11

About sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate

sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate (PubChem CID 23616627) has the molecular formula C14H30NaO4S+ and a molecular weight of 317.45 g/mol. Its IUPAC name is sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate.

Molecular Properties

Compound Namesodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate
PubChem CID23616627
Molecular FormulaC14H30NaO4S+
Molecular Weight317.45 g/mol
Exact Mass317.18
IUPAC Namesodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate
SMILESCCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1
InChIKeyFVEFRICMTUKAML-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium Tetradecyl Sulfate
CID 23665772
Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
Sodium isononyl sulfate
CID 23689129
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867
Sodium 2-butyloctyl sulfate
CID 23679910
Isodecyl sodium sulfate
CID 23668684
2-Butyloctyl sulfate
CID 135398111

Frequently Asked Questions

What is the IUPAC name of sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate?
The IUPAC name of sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate (CID 23616627) is sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate.
What is the SMILES notation for sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate?
The canonical SMILES for sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate is CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate?
The InChIKey is FVEFRICMTUKAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1.
What are the key properties of sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate?
sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate has a molecular weight of 317.45 g/mol, XLogP of 1.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate is sourced from PubChem (CID 23616627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).