1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene

C12H13F6O5PS — CID 20814944

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1
InChIInChI=1S/C12H13F6O5PS/c1-25(20,21)10-4-2-9(3-5-10)6-24(19,22-7-11(13,14)15)23-8-12(16,17)18/h2-5H,6-8H2,1H3
InChIKeyHRFDVQOATUDINH-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.94
Rot. Bonds7

About 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene

1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene (PubChem CID 20814944) has the molecular formula C12H13F6O5PS and a molecular weight of 414.26 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene
PubChem CID20814944
Molecular FormulaC12H13F6O5PS
Molecular Weight414.26 g/mol
Exact Mass414.01
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1
InChIInChI=1S/C12H13F6O5PS/c1-25(20,21)10-4-2-9(3-5-10)6-24(19,22-7-11(13,14)15)23-8-12(16,17)18/h2-5H,6-8H2,1H3
InChIKeyHRFDVQOATUDINH-UHFFFAOYSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.94
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-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene (CID 20814944) is 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(CP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene?
The InChIKey is HRFDVQOATUDINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6O5PS/c1-25(20,21)10-4-2-9(3-5-10)6-24(19,22-7-11(13,14)15)23-8-12(16,17)18/h2-5H,6-8H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene?
1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene has a molecular weight of 414.26 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 20814944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).