sodium 3-methylbutyl sulfate

C5H11NaO4S — CID 23675774

IUPACsodium 3-methylbutyl sulfate
SMILESCC(C)CCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S.Na/c1-5(2)3-4-9-10(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);/q;+1/p-1
InChIKeyLFORPQYIKMHOCK-UHFFFAOYSA-M
MW190.20 g/mol
LogP-2.49
Rot. Bonds4

About sodium 3-methylbutyl sulfate

sodium 3-methylbutyl sulfate (PubChem CID 23675774) has the molecular formula C5H11NaO4S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium 3-methylbutyl sulfate.

Molecular Properties

Compound Namesodium 3-methylbutyl sulfate
PubChem CID23675774
Molecular FormulaC5H11NaO4S
Molecular Weight190.20 g/mol
Exact Mass190.03
IUPAC Namesodium 3-methylbutyl sulfate
SMILESCC(C)CCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S.Na/c1-5(2)3-4-9-10(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);/q;+1/p-1
InChIKeyLFORPQYIKMHOCK-UHFFFAOYSA-M
XLogP-2.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-2.49
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'}

Analyze sodium 3-methylbutyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Pentanol, 4-methyl-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 23668682
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
i-Amyl sulfate
CID 54539170
3-Methylbutyl hydrogen sulfate
CID 24768
Sodium 1,3-dimethylbutyl sulphate
CID 23679886
Potassium 3-methylbutyl sulfate
CID 101640534
2-Methylpropyl sulfate
CID 19738582
3-Methylbutyl sulfate
CID 20043917
Isopentyl sulfite
CID 22742080
Methyl 2-methylpropyl sulfate
CID 23311673
Sodium 2-methylpropyl sulfate
CID 23715795
1-Chlorosulfonyloxy-3-methylbutane
CID 55279550

Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbutyl sulfate?
The IUPAC name of sodium 3-methylbutyl sulfate (CID 23675774) is sodium 3-methylbutyl sulfate.
What is the SMILES notation for sodium 3-methylbutyl sulfate?
The canonical SMILES for sodium 3-methylbutyl sulfate is CC(C)CCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methylbutyl sulfate?
The InChIKey is LFORPQYIKMHOCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S.Na/c1-5(2)3-4-9-10(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 3-methylbutyl sulfate?
sodium 3-methylbutyl sulfate has a molecular weight of 190.20 g/mol, XLogP of -2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbutyl sulfate is sourced from PubChem (CID 23675774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).