1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene

C10H14FO5PS — CID 20814945

IUPAC1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene
SMILESCOP(=O)(OC)C(F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H14FO5PS/c1-15-17(12,16-2)10(11)8-4-6-9(7-5-8)18(3,13)14/h4-7,10H,1-3H3
InChIKeyAHKPJUPIGIRTSW-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.54
Rot. Bonds5

About 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene

1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene (PubChem CID 20814945) has the molecular formula C10H14FO5PS and a molecular weight of 296.26 g/mol. Its IUPAC name is 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene
PubChem CID20814945
Molecular FormulaC10H14FO5PS
Molecular Weight296.26 g/mol
Exact Mass296.03
IUPAC Name1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene
SMILESCOP(=O)(OC)C(F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H14FO5PS/c1-15-17(12,16-2)10(11)8-4-6-9(7-5-8)18(3,13)14/h4-7,10H,1-3H3
InChIKeyAHKPJUPIGIRTSW-UHFFFAOYSA-N
XLogP2.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene (CID 20814945) is 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene is COP(=O)(OC)C(F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene?
The InChIKey is AHKPJUPIGIRTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FO5PS/c1-15-17(12,16-2)10(11)8-4-6-9(7-5-8)18(3,13)14/h4-7,10H,1-3H3.
What are the key properties of 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene?
1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene has a molecular weight of 296.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 20814945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).