6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene

C9H13FO2S — CID 91585917

IUPAC6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
SMILESCCS(=O)(=O)CC1C=C(F)C=CC1
InChIInChI=1S/C9H13FO2S/c1-2-13(11,12)7-8-4-3-5-9(10)6-8/h3,5-6,8H,2,4,7H2,1H3
InChIKeyNYSZMZVGGYBWRP-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.85
Rot. Bonds3

About 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene

6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene (PubChem CID 91585917) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
PubChem CID91585917
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
SMILESCCS(=O)(=O)CC1C=C(F)C=CC1
InChIInChI=1S/C9H13FO2S/c1-2-13(11,12)7-8-4-3-5-9(10)6-8/h3,5-6,8H,2,4,7H2,1H3
InChIKeyNYSZMZVGGYBWRP-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3a,7a-Dihydro-1H-1-benzothiophene-1,1-dione
CID 13511342
1-Flourophenyl methyl sulfone
CID 69311758
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973
5-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 69315024
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
5-Methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 71156549
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
2,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073524
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615
4-Fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate
CID 89243418
5-Methyl-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 89965459

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene (CID 91585917) is 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene is CCS(=O)(=O)CC1C=C(F)C=CC1.
What is the InChIKey of 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene?
The InChIKey is NYSZMZVGGYBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-2-13(11,12)7-8-4-3-5-9(10)6-8/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene?
6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene has a molecular weight of 204.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 91585917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).