5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene

C8H7FO2S — CID 123168064

IUPAC5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene
SMILESO=S(=O)(CF)C1=CC=C=CC=C1
InChIInChI=1S/C8H7FO2S/c9-7-12(10,11)8-5-3-1-2-4-6-8/h1,3-6H,7H2
InChIKeyVKFMRUOLQQYURS-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.49
Rot. Bonds2

About 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene

5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene (PubChem CID 123168064) has the molecular formula C8H7FO2S and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene
PubChem CID123168064
Molecular FormulaC8H7FO2S
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene
SMILESO=S(=O)(CF)C1=CC=C=CC=C1
InChIInChI=1S/C8H7FO2S/c9-7-12(10,11)8-5-3-1-2-4-6-8/h1,3-6H,7H2
InChIKeyVKFMRUOLQQYURS-UHFFFAOYSA-N
XLogP1.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene (CID 123168064) is 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene is O=S(=O)(CF)C1=CC=C=CC=C1.
What is the InChIKey of 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene?
The InChIKey is VKFMRUOLQQYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2S/c9-7-12(10,11)8-5-3-1-2-4-6-8/h1,3-6H,7H2.
What are the key properties of 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene?
5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene has a molecular weight of 186.21 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethylsulfonyl)cyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 123168064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).