3-ethylpentan-3-ylphosphanyl hydrogen sulfate

C7H17O4PS — CID 142725561

IUPAC3-ethylpentan-3-ylphosphanyl hydrogen sulfate
SMILESCCC(CC)(CC)POS(=O)(=O)O
InChIInChI=1S/C7H17O4PS/c1-4-7(5-2,6-3)12-11-13(8,9)10/h12H,4-6H2,1-3H3,(H,8,9,10)
InChIKeyMCFPOMIDKMJWOS-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.37
Rot. Bonds6

About 3-ethylpentan-3-ylphosphanyl hydrogen sulfate

3-ethylpentan-3-ylphosphanyl hydrogen sulfate (PubChem CID 142725561) has the molecular formula C7H17O4PS and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-ethylpentan-3-ylphosphanyl hydrogen sulfate.

Molecular Properties

Compound Name3-ethylpentan-3-ylphosphanyl hydrogen sulfate
PubChem CID142725561
Molecular FormulaC7H17O4PS
Molecular Weight228.25 g/mol
Exact Mass228.06
IUPAC Name3-ethylpentan-3-ylphosphanyl hydrogen sulfate
SMILESCCC(CC)(CC)POS(=O)(=O)O
InChIInChI=1S/C7H17O4PS/c1-4-7(5-2,6-3)12-11-13(8,9)10/h12H,4-6H2,1-3H3,(H,8,9,10)
InChIKeyMCFPOMIDKMJWOS-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-aminopentan-3-yl hydrogen sulfate
CID 88690327
alumane;sulfuric acid
CID 173042837
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
ethanol;iron;sulfuric acid
CID 174907324
ethanol;sulfuric acid;hydrate
CID 86634241
butane;sulfuric acid;zinc
CID 175431012
ethanol;silver;sulfuric acid
CID 174392237
CID 173432224
CID 173432224
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
3-ethylpentane-3-sulfonic acid
CID 20540424
ethyl hydrogen sulfate
CID 6004

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-ylphosphanyl hydrogen sulfate?
The IUPAC name of 3-ethylpentan-3-ylphosphanyl hydrogen sulfate (CID 142725561) is 3-ethylpentan-3-ylphosphanyl hydrogen sulfate.
What is the SMILES notation for 3-ethylpentan-3-ylphosphanyl hydrogen sulfate?
The canonical SMILES for 3-ethylpentan-3-ylphosphanyl hydrogen sulfate is CCC(CC)(CC)POS(=O)(=O)O.
What is the InChIKey of 3-ethylpentan-3-ylphosphanyl hydrogen sulfate?
The InChIKey is MCFPOMIDKMJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O4PS/c1-4-7(5-2,6-3)12-11-13(8,9)10/h12H,4-6H2,1-3H3,(H,8,9,10).
What are the key properties of 3-ethylpentan-3-ylphosphanyl hydrogen sulfate?
3-ethylpentan-3-ylphosphanyl hydrogen sulfate has a molecular weight of 228.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-ylphosphanyl hydrogen sulfate is sourced from PubChem (CID 142725561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).