sodium 6-methylheptyl sulfate

C8H17NaO4S — CID 23688299

IUPACsodium 6-methylheptyl sulfate
SMILESCC(C)CCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyWOSBDFMUPUONBL-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.32
Rot. Bonds7

About sodium 6-methylheptyl sulfate

sodium 6-methylheptyl sulfate (PubChem CID 23688299) has the molecular formula C8H17NaO4S and a molecular weight of 232.28 g/mol. Its IUPAC name is sodium 6-methylheptyl sulfate.

Molecular Properties

Compound Namesodium 6-methylheptyl sulfate
PubChem CID23688299
Molecular FormulaC8H17NaO4S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Namesodium 6-methylheptyl sulfate
SMILESCC(C)CCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H18O4S.Na/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyWOSBDFMUPUONBL-UHFFFAOYSA-M
XLogP-1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.32
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 6-methylheptyl sulfate?
The IUPAC name of sodium 6-methylheptyl sulfate (CID 23688299) is sodium 6-methylheptyl sulfate.
What is the SMILES notation for sodium 6-methylheptyl sulfate?
The canonical SMILES for sodium 6-methylheptyl sulfate is CC(C)CCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 6-methylheptyl sulfate?
The InChIKey is WOSBDFMUPUONBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.Na/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 6-methylheptyl sulfate?
sodium 6-methylheptyl sulfate has a molecular weight of 232.28 g/mol, XLogP of -1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methylheptyl sulfate is sourced from PubChem (CID 23688299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).