2,2,4,4-tetramethylpentan-3-ylphosphane sulfate

C9H21O4PS-2 — CID 23136681

IUPAC2,2,4,4-tetramethylpentan-3-ylphosphane sulfate
SMILESCC(C)(C)C(P)C(C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/C9H21P.H2O4S/c1-8(2,3)7(10)9(4,5)6;1-5(2,3)4/h7H,10H2,1-6H3;(H2,1,2,3,4)/p-2
InChIKeyXKPDRJAVBXURCG-UHFFFAOYSA-L
MW256.30 g/mol
LogP1.98
Rot. Bonds

About 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate

2,2,4,4-tetramethylpentan-3-ylphosphane sulfate (PubChem CID 23136681) has the molecular formula C9H21O4PS-2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentan-3-ylphosphane sulfate
PubChem CID23136681
Molecular FormulaC9H21O4PS-2
Molecular Weight256.30 g/mol
Exact Mass256.09
IUPAC Name2,2,4,4-tetramethylpentan-3-ylphosphane sulfate
SMILESCC(C)(C)C(P)C(C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/C9H21P.H2O4S/c1-8(2,3)7(10)9(4,5)6;1-5(2,3)4/h7H,10H2,1-6H3;(H2,1,2,3,4)/p-2
InChIKeyXKPDRJAVBXURCG-UHFFFAOYSA-L
XLogP1.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-hydroxy-2,2-dimethylpropane-1-sulfonate
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azanium;copper;chloride;sulfate
CID 159979715
calcium;zinc;dichloride;sulfate
CID 174360768
copper(1+);iron(3+);chloride;sulfate
CID 20532160
triazanium;azane;chloride;sulfate
CID 163745229
iron(2+);manganese(2+);chloride;sulfate
CID 21281627
dicalcium;magnesium;dichloride;sulfate
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cadmium(2+);tin(2+);dichloride;sulfate
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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate?
The IUPAC name of 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate (CID 23136681) is 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate.
What is the SMILES notation for 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate?
The canonical SMILES for 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate is CC(C)(C)C(P)C(C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate?
The InChIKey is XKPDRJAVBXURCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H21P.H2O4S/c1-8(2,3)7(10)9(4,5)6;1-5(2,3)4/h7H,10H2,1-6H3;(H2,1,2,3,4)/p-2.
What are the key properties of 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate?
2,2,4,4-tetramethylpentan-3-ylphosphane sulfate has a molecular weight of 256.30 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentan-3-ylphosphane sulfate is sourced from PubChem (CID 23136681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).