diethylphosphorylmethyl 4-methylbenzenesulfonate

C12H19O4PS — CID 156816853

IUPACdiethylphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCP(=O)(CC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H19O4PS/c1-4-17(13,5-2)10-16-18(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyVJVHPYDPBBLDDY-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.06
Rot. Bonds6

About diethylphosphorylmethyl 4-methylbenzenesulfonate

diethylphosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 156816853) has the molecular formula C12H19O4PS and a molecular weight of 290.32 g/mol. Its IUPAC name is diethylphosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namediethylphosphorylmethyl 4-methylbenzenesulfonate
PubChem CID156816853
Molecular FormulaC12H19O4PS
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Namediethylphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCP(=O)(CC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H19O4PS/c1-4-17(13,5-2)10-16-18(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyVJVHPYDPBBLDDY-UHFFFAOYSA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
CID 154191655
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate
CID 122414667
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
CID 59014857
CID 59014857
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120

Frequently Asked Questions

What is the IUPAC name of diethylphosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of diethylphosphorylmethyl 4-methylbenzenesulfonate (CID 156816853) is diethylphosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for diethylphosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for diethylphosphorylmethyl 4-methylbenzenesulfonate is CCP(=O)(CC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethylphosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is VJVHPYDPBBLDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4PS/c1-4-17(13,5-2)10-16-18(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethylphosphorylmethyl 4-methylbenzenesulfonate?
diethylphosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 290.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylphosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 156816853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).