4-methylpentan-2-yl hydrogen sulfate

C6H14O4S — CID 6366034

IUPAC4-methylpentan-2-yl hydrogen sulfate
SMILESCC(C)CC(C)OS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-5(2)4-6(3)10-11(7,8)9/h5-6H,4H2,1-3H3,(H,7,8,9)
InChIKeyIYXJPNSYNXGMKM-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.24
Rot. Bonds4

About 4-methylpentan-2-yl hydrogen sulfate

4-methylpentan-2-yl hydrogen sulfate (PubChem CID 6366034) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 4-methylpentan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name4-methylpentan-2-yl hydrogen sulfate
PubChem CID6366034
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name4-methylpentan-2-yl hydrogen sulfate
SMILESCC(C)CC(C)OS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-5(2)4-6(3)10-11(7,8)9/h5-6H,4H2,1-3H3,(H,7,8,9)
InChIKeyIYXJPNSYNXGMKM-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylpentan-2-yl hydrogen sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl hydrogen sulfate?
The IUPAC name of 4-methylpentan-2-yl hydrogen sulfate (CID 6366034) is 4-methylpentan-2-yl hydrogen sulfate.
What is the SMILES notation for 4-methylpentan-2-yl hydrogen sulfate?
The canonical SMILES for 4-methylpentan-2-yl hydrogen sulfate is CC(C)CC(C)OS(=O)(=O)O.
What is the InChIKey of 4-methylpentan-2-yl hydrogen sulfate?
The InChIKey is IYXJPNSYNXGMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-5(2)4-6(3)10-11(7,8)9/h5-6H,4H2,1-3H3,(H,7,8,9).
What are the key properties of 4-methylpentan-2-yl hydrogen sulfate?
4-methylpentan-2-yl hydrogen sulfate has a molecular weight of 182.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl hydrogen sulfate is sourced from PubChem (CID 6366034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).