sodium heptyl sulfate

C7H15NaO4S — CID 23668352

IUPACsodium heptyl sulfate
SMILESCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O4S.Na/c1-2-3-4-5-6-7-11-12(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyGRNNMEITWDFPOL-UHFFFAOYSA-M
MW218.25 g/mol
LogP-1.56
Rot. Bonds7

About sodium heptyl sulfate

sodium heptyl sulfate (PubChem CID 23668352) has the molecular formula C7H15NaO4S and a molecular weight of 218.25 g/mol. Its IUPAC name is sodium heptyl sulfate.

Molecular Properties

Compound Namesodium heptyl sulfate
PubChem CID23668352
Molecular FormulaC7H15NaO4S
Molecular Weight218.25 g/mol
Exact Mass218.06
IUPAC Namesodium heptyl sulfate
SMILESCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H16O4S.Na/c1-2-3-4-5-6-7-11-12(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyGRNNMEITWDFPOL-UHFFFAOYSA-M
XLogP-1.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.56
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 Myristyl Sulfate
CID 23665770
Sodium Tridecyl Sulfate
CID 23668353
Sodium Decyl Sulfate
CID 23665771
Sodium nonyl sulfate
CID 23677967
Sodium Octyl Sulfate
CID 2735107
Npc315034
CID 4329331
Sodium Hexyl Sulfate
CID 23678858
n-Octyl sulfate
CID 5121662
Hexyl sulfate
CID 3968640
Sodium pentadecyl sulfate
CID 23700089
Nonyl sulfate
CID 22561495

Frequently Asked Questions

What is the IUPAC name of sodium heptyl sulfate?
The IUPAC name of sodium heptyl sulfate (CID 23668352) is sodium heptyl sulfate.
What is the SMILES notation for sodium heptyl sulfate?
The canonical SMILES for sodium heptyl sulfate is CCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium heptyl sulfate?
The InChIKey is GRNNMEITWDFPOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S.Na/c1-2-3-4-5-6-7-11-12(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium heptyl sulfate?
sodium heptyl sulfate has a molecular weight of 218.25 g/mol, XLogP of -1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium heptyl sulfate is sourced from PubChem (CID 23668352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).