2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate

C7H15Cl2O5PS — CID 174543321

IUPAC2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate
SMILESCCC(Cl)(Cl)CS(=O)CCOP(=O)(O)OC
InChIInChI=1S/C7H15Cl2O5PS/c1-3-7(8,9)6-16(12)5-4-14-15(10,11)13-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyOBKUIWWSHNIEAE-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.08
Rot. Bonds8

About 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate

2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate (PubChem CID 174543321) has the molecular formula C7H15Cl2O5PS and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate.

Molecular Properties

Compound Name2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate
PubChem CID174543321
Molecular FormulaC7H15Cl2O5PS
Molecular Weight313.14 g/mol
Exact Mass311.98
IUPAC Name2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate
SMILESCCC(Cl)(Cl)CS(=O)CCOP(=O)(O)OC
InChIInChI=1S/C7H15Cl2O5PS/c1-3-7(8,9)6-16(12)5-4-14-15(10,11)13-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyOBKUIWWSHNIEAE-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfinylethoxy(methyl)phosphinic acid
CID 175986683
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
2-(2-methoxyethoxy)ethyl methyl hydrogen phosphate
CID 58743767
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
azane;methyl octyl hydrogen phosphate
CID 175087561
methyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 154067458
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl methyl hydrogen phosphate
CID 129040767

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate?
The IUPAC name of 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate (CID 174543321) is 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate.
What is the SMILES notation for 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate?
The canonical SMILES for 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate is CCC(Cl)(Cl)CS(=O)CCOP(=O)(O)OC.
What is the InChIKey of 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate?
The InChIKey is OBKUIWWSHNIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2O5PS/c1-3-7(8,9)6-16(12)5-4-14-15(10,11)13-2/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate?
2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate has a molecular weight of 313.14 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichlorobutylsulfinyl)ethyl methyl hydrogen phosphate is sourced from PubChem (CID 174543321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).