diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid

C12H19O5PS — CID 90961878

IUPACdiethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
SMILESCCOP(=O)(OCC)C(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C12H19O5PS/c1-4-16-18(13,17-5-2)12(19(14)15)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyVTMYLWYJUDRGTM-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.48
Rot. Bonds7

About diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid

diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid (PubChem CID 90961878) has the molecular formula C12H19O5PS and a molecular weight of 306.32 g/mol. Its IUPAC name is diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid.

Molecular Properties

Compound Namediethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
PubChem CID90961878
Molecular FormulaC12H19O5PS
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Namediethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
SMILESCCOP(=O)(OCC)C(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C12H19O5PS/c1-4-16-18(13,17-5-2)12(19(14)15)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyVTMYLWYJUDRGTM-UHFFFAOYSA-N
XLogP3.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
CID 5325126
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
bis(2-chloropropyl) [diethoxyphosphoryl-(4-methylphenyl)methyl] stiborite
CID 23412708
ethane;fluoro-(4-methylphenyl)methanesulfinic acid
CID 143524214

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid?
The IUPAC name of diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid (CID 90961878) is diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid.
What is the SMILES notation for diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid?
The canonical SMILES for diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid is CCOP(=O)(OCC)C(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid?
The InChIKey is VTMYLWYJUDRGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O5PS/c1-4-16-18(13,17-5-2)12(19(14)15)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,14,15).
What are the key properties of diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid?
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid has a molecular weight of 306.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid is sourced from PubChem (CID 90961878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).