2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid

C7H15O5PS — CID 159079365

IUPAC2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid
SMILESCC(C)(C)C(=O)OCCSP(=O)(O)O
InChIInChI=1S/C7H15O5PS/c1-7(2,3)6(8)12-4-5-14-13(9,10)11/h4-5H2,1-3H3,(H2,9,10,11)
InChIKeyNWXOZVBKTFBUPB-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.40
Rot. Bonds4

About 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid

2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid (PubChem CID 159079365) has the molecular formula C7H15O5PS and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid
PubChem CID159079365
Molecular FormulaC7H15O5PS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Name2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid
SMILESCC(C)(C)C(=O)OCCSP(=O)(O)O
InChIInChI=1S/C7H15O5PS/c1-7(2,3)6(8)12-4-5-14-13(9,10)11/h4-5H2,1-3H3,(H2,9,10,11)
InChIKeyNWXOZVBKTFBUPB-UHFFFAOYSA-N
XLogP1.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
CID 118263162
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
CID 59502334
2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 176588653
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
heptadecyl 2,2-dimethylpropanoate
CID 568514

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid (CID 159079365) is 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid is CC(C)(C)C(=O)OCCSP(=O)(O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid?
The InChIKey is NWXOZVBKTFBUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O5PS/c1-7(2,3)6(8)12-4-5-14-13(9,10)11/h4-5H2,1-3H3,(H2,9,10,11).
What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid?
2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid has a molecular weight of 242.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid is sourced from PubChem (CID 159079365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).