sodium 4-methylpentan-2-yl sulfate

C6H13NaO4S — CID 23679886

IUPACsodium 4-methylpentan-2-yl sulfate
SMILESCC(C)CC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyGVPLMTMISXCYPD-UHFFFAOYSA-M
MW204.22 g/mol
LogP-2.10
Rot. Bonds4

About sodium 4-methylpentan-2-yl sulfate

sodium 4-methylpentan-2-yl sulfate (PubChem CID 23679886) has the molecular formula C6H13NaO4S and a molecular weight of 204.22 g/mol. Its IUPAC name is sodium 4-methylpentan-2-yl sulfate.

Molecular Properties

Compound Namesodium 4-methylpentan-2-yl sulfate
PubChem CID23679886
Molecular FormulaC6H13NaO4S
Molecular Weight204.22 g/mol
Exact Mass204.04
IUPAC Namesodium 4-methylpentan-2-yl sulfate
SMILESCC(C)CC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyGVPLMTMISXCYPD-UHFFFAOYSA-M
XLogP-2.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-methylpentan-2-yl sulfate?
The IUPAC name of sodium 4-methylpentan-2-yl sulfate (CID 23679886) is sodium 4-methylpentan-2-yl sulfate.
What is the SMILES notation for sodium 4-methylpentan-2-yl sulfate?
The canonical SMILES for sodium 4-methylpentan-2-yl sulfate is CC(C)CC(C)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-methylpentan-2-yl sulfate?
The InChIKey is GVPLMTMISXCYPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 4-methylpentan-2-yl sulfate?
sodium 4-methylpentan-2-yl sulfate has a molecular weight of 204.22 g/mol, XLogP of -2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylpentan-2-yl sulfate is sourced from PubChem (CID 23679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).