sodium 7-methyloctyl sulfate

C9H19NaO4S — CID 23689129

IUPACsodium 7-methyloctyl sulfate
SMILESCC(C)CCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H20O4S.Na/c1-9(2)7-5-3-4-6-8-13-14(10,11)12;/h9H,3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeySJOXWRQIJWVQNT-UHFFFAOYSA-M
MW246.30 g/mol
LogP-0.93
Rot. Bonds8

About sodium 7-methyloctyl sulfate

sodium 7-methyloctyl sulfate (PubChem CID 23689129) has the molecular formula C9H19NaO4S and a molecular weight of 246.30 g/mol. Its IUPAC name is sodium 7-methyloctyl sulfate.

Molecular Properties

Compound Namesodium 7-methyloctyl sulfate
PubChem CID23689129
Molecular FormulaC9H19NaO4S
Molecular Weight246.30 g/mol
Exact Mass246.09
IUPAC Namesodium 7-methyloctyl sulfate
SMILESCC(C)CCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H20O4S.Na/c1-9(2)7-5-3-4-6-8-13-14(10,11)12;/h9H,3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeySJOXWRQIJWVQNT-UHFFFAOYSA-M
XLogP-0.93
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 5-0.93
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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Related Compounds

Sodium Lauryl Sulfate
CID 3423265
Sodium Tetradecyl Sulfate
CID 23665772
Sodium Myristyl Sulfate
CID 23665770
Sodium Tridecyl Sulfate
CID 23668353
Sodium Ethasulfate
CID 23662383
Sodium Decyl Sulfate
CID 23665771
Sodium nonyl sulfate
CID 23677967
Sodium Octyl Sulfate
CID 2735107
Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
Sodium pentadecyl sulfate
CID 23700089
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576

Frequently Asked Questions

What is the IUPAC name of sodium 7-methyloctyl sulfate?
The IUPAC name of sodium 7-methyloctyl sulfate (CID 23689129) is sodium 7-methyloctyl sulfate.
What is the SMILES notation for sodium 7-methyloctyl sulfate?
The canonical SMILES for sodium 7-methyloctyl sulfate is CC(C)CCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 7-methyloctyl sulfate?
The InChIKey is SJOXWRQIJWVQNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O4S.Na/c1-9(2)7-5-3-4-6-8-13-14(10,11)12;/h9H,3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 7-methyloctyl sulfate?
sodium 7-methyloctyl sulfate has a molecular weight of 246.30 g/mol, XLogP of -0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-methyloctyl sulfate is sourced from PubChem (CID 23689129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).