sodium 4-methylpentyl sulfate

C6H13NaO4S — CID 23668682

IUPACsodium 4-methylpentyl sulfate
SMILESCC(C)CCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyDIJWHGFNNPIUTC-UHFFFAOYSA-M
MW204.22 g/mol
LogP-2.10
Rot. Bonds5

About sodium 4-methylpentyl sulfate

sodium 4-methylpentyl sulfate (PubChem CID 23668682) has the molecular formula C6H13NaO4S and a molecular weight of 204.22 g/mol. Its IUPAC name is sodium 4-methylpentyl sulfate.

Molecular Properties

Compound Namesodium 4-methylpentyl sulfate
PubChem CID23668682
Molecular FormulaC6H13NaO4S
Molecular Weight204.22 g/mol
Exact Mass204.04
IUPAC Namesodium 4-methylpentyl sulfate
SMILESCC(C)CCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyDIJWHGFNNPIUTC-UHFFFAOYSA-M
XLogP-2.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': '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

Sulfuric acid, monopentyl ester, sodium salt (1:1)
CID 23680281
Sodium isoamyl sulfate
CID 23675774
4-Methylpentyl hydrogen sulfate
CID 109992
Sodium 1,3-dimethylbutyl sulphate
CID 23679886
CID 170845122
CID 170845122
2-Methylpentyl hydrogen sulfate
CID 17993476
3-Methylbutyl sulfate
CID 20043917
Sodium 2-methylhexyl sulfate
CID 23720352
Bis(4-methylpentyl) sulfate
CID 54266339
2-Methylpentyl sulfite
CID 57051321
4-Methylpentyl sulfite
CID 57203858
Sodium 4-methylhexyl sulfate
CID 59582719

Frequently Asked Questions

What is the IUPAC name of sodium 4-methylpentyl sulfate?
The IUPAC name of sodium 4-methylpentyl sulfate (CID 23668682) is sodium 4-methylpentyl sulfate.
What is the SMILES notation for sodium 4-methylpentyl sulfate?
The canonical SMILES for sodium 4-methylpentyl sulfate is CC(C)CCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-methylpentyl sulfate?
The InChIKey is DIJWHGFNNPIUTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 4-methylpentyl sulfate?
sodium 4-methylpentyl sulfate has a molecular weight of 204.22 g/mol, XLogP of -2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylpentyl sulfate is sourced from PubChem (CID 23668682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).