1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene

C9H5F7O4S2 — CID 86173511

IUPAC1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(C(c1ccc(F)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F7O4S2/c10-6-3-1-5(2-4-6)7(21(17,18)8(11,12)13)22(19,20)9(14,15)16/h1-4,7H
InChIKeyBZWSEHUHGQHUCR-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.69
Rot. Bonds3

About 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene

1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene (PubChem CID 86173511) has the molecular formula C9H5F7O4S2 and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene
PubChem CID86173511
Molecular FormulaC9H5F7O4S2
Molecular Weight374.26 g/mol
Exact Mass373.95
IUPAC Name1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(C(c1ccc(F)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F7O4S2/c10-6-3-1-5(2-4-6)7(21(17,18)8(11,12)13)22(19,20)9(14,15)16/h1-4,7H
InChIKeyBZWSEHUHGQHUCR-UHFFFAOYSA-N
XLogP2.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene (CID 86173511) is 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene is O=S(=O)(C(c1ccc(F)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene?
The InChIKey is BZWSEHUHGQHUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F7O4S2/c10-6-3-1-5(2-4-6)7(21(17,18)8(11,12)13)22(19,20)9(14,15)16/h1-4,7H.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene?
1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene has a molecular weight of 374.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 86173511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).