2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene

C9H5F7O3S — CID 118654442

IUPAC2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1OS(=O)(=O)F
InChIInChI=1S/C9H5F7O3S/c1-4-2-5(8(10,11)12)3-6(9(13,14)15)7(4)19-20(16,17)18/h2-3H,1H3
InChIKeyDPTZUXFZVDBHQG-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.63
Rot. Bonds2

About 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene

2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 118654442) has the molecular formula C9H5F7O3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene
PubChem CID118654442
Molecular FormulaC9H5F7O3S
Molecular Weight326.19 g/mol
Exact Mass325.98
IUPAC Name2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1OS(=O)(=O)F
InChIInChI=1S/C9H5F7O3S/c1-4-2-5(8(10,11)12)3-6(9(13,14)15)7(4)19-20(16,17)18/h2-3H,1H3
InChIKeyDPTZUXFZVDBHQG-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene (CID 118654442) is 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1OS(=O)(=O)F.
What is the InChIKey of 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is DPTZUXFZVDBHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F7O3S/c1-4-2-5(8(10,11)12)3-6(9(13,14)15)7(4)19-20(16,17)18/h2-3H,1H3.
What are the key properties of 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene?
2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 326.19 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 118654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).