2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene

C8H11FO2S — CID 89073508

IUPAC2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)CC1C=CC(F)=CC1
InChIInChI=1S/C8H11FO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2,4-5,7H,3,6H2,1H3
InChIKeySEBHXROMSFTGJF-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.46
Rot. Bonds2

About 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene

2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene (PubChem CID 89073508) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
PubChem CID89073508
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)CC1C=CC(F)=CC1
InChIInChI=1S/C8H11FO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2,4-5,7H,3,6H2,1H3
InChIKeySEBHXROMSFTGJF-UHFFFAOYSA-N
XLogP1.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene (CID 89073508) is 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene is CS(=O)(=O)CC1C=CC(F)=CC1.
What is the InChIKey of 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The InChIKey is SEBHXROMSFTGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene has a molecular weight of 190.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89073508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).