6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene

C9H8F2O2S — CID 123889731

IUPAC6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
SMILESCC1=C=CC=CC(S(=O)(=O)C(F)F)=C1
InChIInChI=1S/C9H8F2O2S/c1-7-4-2-3-5-8(6-7)14(12,13)9(10)11/h2-3,5-6,9H,1H3
InChIKeyXNEJQWDOMROZLN-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.18
Rot. Bonds2

About 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene

6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene (PubChem CID 123889731) has the molecular formula C9H8F2O2S and a molecular weight of 218.22 g/mol. Its IUPAC name is 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
PubChem CID123889731
Molecular FormulaC9H8F2O2S
Molecular Weight218.22 g/mol
Exact Mass218.02
IUPAC Name6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
SMILESCC1=C=CC=CC(S(=O)(=O)C(F)F)=C1
InChIInChI=1S/C9H8F2O2S/c1-7-4-2-3-5-8(6-7)14(12,13)9(10)11/h2-3,5-6,9H,1H3
InChIKeyXNEJQWDOMROZLN-UHFFFAOYSA-N
XLogP2.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene?
The IUPAC name of 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene (CID 123889731) is 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene is CC1=C=CC=CC(S(=O)(=O)C(F)F)=C1.
What is the InChIKey of 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene?
The InChIKey is XNEJQWDOMROZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2S/c1-7-4-2-3-5-8(6-7)14(12,13)9(10)11/h2-3,5-6,9H,1H3.
What are the key properties of 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene?
6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene has a molecular weight of 218.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 123889731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).