1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene

C10H15O4PS — CID 13012381

IUPAC1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
SMILESCOP(=O)(CS(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C10H15O4PS/c1-9-4-6-10(7-5-9)16(12)8-15(11,13-2)14-3/h4-7H,8H2,1-3H3
InChIKeyFUTJQOSOFZXWOZ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.55
Rot. Bonds5

About 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene

1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene (PubChem CID 13012381) has the molecular formula C10H15O4PS and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
PubChem CID13012381
Molecular FormulaC10H15O4PS
Molecular Weight262.27 g/mol
Exact Mass262.04
IUPAC Name1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
SMILESCOP(=O)(CS(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C10H15O4PS/c1-9-4-6-10(7-5-9)16(12)8-15(11,13-2)14-3/h4-7H,8H2,1-3H3
InChIKeyFUTJQOSOFZXWOZ-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
CID 10968485
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
CID 71412171
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
trimethyl-[2-(4-methylphenyl)sulfinylethyl]silane
CID 23729825
1-[(E)-but-2-enyl]sulfinyl-4-methylbenzene
CID 15250886
1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene
CID 101168371
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
1-methoxy-N-methyl-3-(4-methylphenyl)sulfinylpropan-2-amine
CID 107508710

Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene?
The IUPAC name of 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene (CID 13012381) is 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene.
What is the SMILES notation for 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene?
The canonical SMILES for 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene is COP(=O)(CS(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene?
The InChIKey is FUTJQOSOFZXWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O4PS/c1-9-4-6-10(7-5-9)16(12)8-15(11,13-2)14-3/h4-7H,8H2,1-3H3.
What are the key properties of 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene?
1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene has a molecular weight of 262.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene is sourced from PubChem (CID 13012381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).