1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene

C11H17O6PS — CID 21323907

IUPAC1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CS(=O)(=O)CP(=O)(OC)OC)cc1
InChIInChI=1S/C11H17O6PS/c1-15-11-6-4-10(5-7-11)8-19(13,14)9-18(12,16-2)17-3/h4-7H,8-9H2,1-3H3
InChIKeyXDQQKMTWFOUFJL-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.05
Rot. Bonds7

About 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene

1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene (PubChem CID 21323907) has the molecular formula C11H17O6PS and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene
PubChem CID21323907
Molecular FormulaC11H17O6PS
Molecular Weight308.29 g/mol
Exact Mass308.05
IUPAC Name1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CS(=O)(=O)CP(=O)(OC)OC)cc1
InChIInChI=1S/C11H17O6PS/c1-15-11-6-4-10(5-7-11)8-19(13,14)9-18(12,16-2)17-3/h4-7H,8-9H2,1-3H3
InChIKeyXDQQKMTWFOUFJL-UHFFFAOYSA-N
XLogP2.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 1474364
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
2-(4-chlorophenyl)-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol
CID 3704416
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776739
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] propane-1-sulfonate
CID 139975020
1-(4-methoxyphenyl)-N-methyl-N-(methylsulfonimidoyl)methanamine
CID 118673841
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
(4-methylphenyl)methylsulfonylmethylphosphonic acid
CID 141044497

Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene?
The IUPAC name of 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene (CID 21323907) is 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene?
The canonical SMILES for 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene is COc1ccc(CS(=O)(=O)CP(=O)(OC)OC)cc1.
What is the InChIKey of 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene?
The InChIKey is XDQQKMTWFOUFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O6PS/c1-15-11-6-4-10(5-7-11)8-19(13,14)9-18(12,16-2)17-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene?
1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene has a molecular weight of 308.29 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene is sourced from PubChem (CID 21323907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).