1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene

C15H6F10O4S2 — CID 5231686

IUPAC1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene
SMILESO=S(=O)(C(c1c(F)c(F)c(-c2ccccc2)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H6F10O4S2/c16-9-7(6-4-2-1-3-5-6)10(17)12(19)8(11(9)18)13(30(26,27)14(20,21)22)31(28,29)15(23,24)25/h1-5,13H
InChIKeyWDQOKTYAAQXQGH-UHFFFAOYSA-N
MW504.32 g/mol
LogP4.78
Rot. Bonds4

About 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene

1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene (PubChem CID 5231686) has the molecular formula C15H6F10O4S2 and a molecular weight of 504.32 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene
PubChem CID5231686
Molecular FormulaC15H6F10O4S2
Molecular Weight504.32 g/mol
Exact Mass503.95
IUPAC Name1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene
SMILESO=S(=O)(C(c1c(F)c(F)c(-c2ccccc2)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H6F10O4S2/c16-9-7(6-4-2-1-3-5-6)10(17)12(19)8(11(9)18)13(30(26,27)14(20,21)22)31(28,29)15(23,24)25/h1-5,13H
InChIKeyWDQOKTYAAQXQGH-UHFFFAOYSA-N
XLogP4.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene (CID 5231686) is 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene is O=S(=O)(C(c1c(F)c(F)c(-c2ccccc2)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene?
The InChIKey is WDQOKTYAAQXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F10O4S2/c16-9-7(6-4-2-1-3-5-6)10(17)12(19)8(11(9)18)13(30(26,27)14(20,21)22)31(28,29)15(23,24)25/h1-5,13H.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene?
1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene has a molecular weight of 504.32 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methyl]-2,3,5,6-tetrafluoro-4-phenylbenzene is sourced from PubChem (CID 5231686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).