3,3,3-trifluoroprop-1-enylsulfonylbenzene

C9H7F3O2S — CID 2777969

IUPAC3,3,3-trifluoroprop-1-enylsulfonylbenzene
SMILESO=S(=O)(C=CC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)6-7-15(13,14)8-4-2-1-3-5-8/h1-7H
InChIKeyMXCAYGIFNXCLMK-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.54
Rot. Bonds2

About 3,3,3-trifluoroprop-1-enylsulfonylbenzene

3,3,3-trifluoroprop-1-enylsulfonylbenzene (PubChem CID 2777969) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-enylsulfonylbenzene.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-enylsulfonylbenzene
PubChem CID2777969
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name3,3,3-trifluoroprop-1-enylsulfonylbenzene
SMILESO=S(=O)(C=CC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)6-7-15(13,14)8-4-2-1-3-5-8/h1-7H
InChIKeyMXCAYGIFNXCLMK-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-enylsulfonylbenzene?
The IUPAC name of 3,3,3-trifluoroprop-1-enylsulfonylbenzene (CID 2777969) is 3,3,3-trifluoroprop-1-enylsulfonylbenzene.
What is the SMILES notation for 3,3,3-trifluoroprop-1-enylsulfonylbenzene?
The canonical SMILES for 3,3,3-trifluoroprop-1-enylsulfonylbenzene is O=S(=O)(C=CC(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoroprop-1-enylsulfonylbenzene?
The InChIKey is MXCAYGIFNXCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c10-9(11,12)6-7-15(13,14)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 3,3,3-trifluoroprop-1-enylsulfonylbenzene?
3,3,3-trifluoroprop-1-enylsulfonylbenzene has a molecular weight of 236.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-enylsulfonylbenzene is sourced from PubChem (CID 2777969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).