2,2,4,4-tetramethylpentyl hydrogen sulfate

C9H20O4S — CID 121371300

IUPAC2,2,4,4-tetramethylpentyl hydrogen sulfate
SMILESCC(C)(C)CC(C)(C)COS(=O)(=O)O
InChIInChI=1S/C9H20O4S/c1-8(2,3)6-9(4,5)7-13-14(10,11)12/h6-7H2,1-5H3,(H,10,11,12)
InChIKeyJEJFHNNLGRULTQ-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.27
Rot. Bonds4

About 2,2,4,4-tetramethylpentyl hydrogen sulfate

2,2,4,4-tetramethylpentyl hydrogen sulfate (PubChem CID 121371300) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentyl hydrogen sulfate
PubChem CID121371300
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name2,2,4,4-tetramethylpentyl hydrogen sulfate
SMILESCC(C)(C)CC(C)(C)COS(=O)(=O)O
InChIInChI=1S/C9H20O4S/c1-8(2,3)6-9(4,5)7-13-14(10,11)12/h6-7H2,1-5H3,(H,10,11,12)
InChIKeyJEJFHNNLGRULTQ-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentyl hydrogen sulfate?
The IUPAC name of 2,2,4,4-tetramethylpentyl hydrogen sulfate (CID 121371300) is 2,2,4,4-tetramethylpentyl hydrogen sulfate.
What is the SMILES notation for 2,2,4,4-tetramethylpentyl hydrogen sulfate?
The canonical SMILES for 2,2,4,4-tetramethylpentyl hydrogen sulfate is CC(C)(C)CC(C)(C)COS(=O)(=O)O.
What is the InChIKey of 2,2,4,4-tetramethylpentyl hydrogen sulfate?
The InChIKey is JEJFHNNLGRULTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-8(2,3)6-9(4,5)7-13-14(10,11)12/h6-7H2,1-5H3,(H,10,11,12).
What are the key properties of 2,2,4,4-tetramethylpentyl hydrogen sulfate?
2,2,4,4-tetramethylpentyl hydrogen sulfate has a molecular weight of 224.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentyl hydrogen sulfate is sourced from PubChem (CID 121371300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).