[diethoxyphosphoryl(methylsulfonyl)methyl]benzene

C12H19O5PS — CID 14930742

IUPAC[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H19O5PS/c1-4-16-18(13,17-5-2)12(19(3,14)15)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3
InChIKeyBZWLXSHJDINXIM-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.00
Rot. Bonds7

About [diethoxyphosphoryl(methylsulfonyl)methyl]benzene

[diethoxyphosphoryl(methylsulfonyl)methyl]benzene (PubChem CID 14930742) has the molecular formula C12H19O5PS and a molecular weight of 306.32 g/mol. Its IUPAC name is [diethoxyphosphoryl(methylsulfonyl)methyl]benzene.

Molecular Properties

Compound Name[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
PubChem CID14930742
Molecular FormulaC12H19O5PS
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Name[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H19O5PS/c1-4-16-18(13,17-5-2)12(19(3,14)15)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3
InChIKeyBZWLXSHJDINXIM-UHFFFAOYSA-N
XLogP3.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
[diethoxyphosphoryl(phenylselanyl)methyl]selanylbenzene
CID 11059605
(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate
CID 4065494
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide
CID 3701055
1-[diethoxyphosphoryl(phenyl)methyl]naphthalene
CID 101476884
1-diethoxyphosphoryl-N-diphenoxyphosphoryl-1-phenylmethanamine
CID 23415563

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl(methylsulfonyl)methyl]benzene?
The IUPAC name of [diethoxyphosphoryl(methylsulfonyl)methyl]benzene (CID 14930742) is [diethoxyphosphoryl(methylsulfonyl)methyl]benzene.
What is the SMILES notation for [diethoxyphosphoryl(methylsulfonyl)methyl]benzene?
The canonical SMILES for [diethoxyphosphoryl(methylsulfonyl)methyl]benzene is CCOP(=O)(OCC)C(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of [diethoxyphosphoryl(methylsulfonyl)methyl]benzene?
The InChIKey is BZWLXSHJDINXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O5PS/c1-4-16-18(13,17-5-2)12(19(3,14)15)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3.
What are the key properties of [diethoxyphosphoryl(methylsulfonyl)methyl]benzene?
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene has a molecular weight of 306.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl(methylsulfonyl)methyl]benzene is sourced from PubChem (CID 14930742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).