4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride

C7H8F2O2S — CID 118233757

IUPAC4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride
SMILESCC1CC(S(=O)(=O)F)=CC=C1F
InChIInChI=1S/C7H8F2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-3,5H,4H2,1H3
InChIKeyXRVBNCYZJUYBAR-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.06
Rot. Bonds1

About 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride

4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride (PubChem CID 118233757) has the molecular formula C7H8F2O2S and a molecular weight of 194.20 g/mol. Its IUPAC name is 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride
PubChem CID118233757
Molecular FormulaC7H8F2O2S
Molecular Weight194.20 g/mol
Exact Mass194.02
IUPAC Name4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride
SMILESCC1CC(S(=O)(=O)F)=CC=C1F
InChIInChI=1S/C7H8F2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-3,5H,4H2,1H3
InChIKeyXRVBNCYZJUYBAR-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride?
The IUPAC name of 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride (CID 118233757) is 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride.
What is the SMILES notation for 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride?
The canonical SMILES for 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride is CC1CC(S(=O)(=O)F)=CC=C1F.
What is the InChIKey of 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride?
The InChIKey is XRVBNCYZJUYBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-3,5H,4H2,1H3.
What are the key properties of 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride?
4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride has a molecular weight of 194.20 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride is sourced from PubChem (CID 118233757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).