1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride

C9H13FO2S — CID 88606925

IUPAC1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESCC1=CC(C)(S(=O)(=O)F)CC(C)=C1
InChIInChI=1S/C9H13FO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3
InChIKeyWVAIRBPFNQBUMG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.34
Rot. Bonds1

About 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride

1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride (PubChem CID 88606925) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
PubChem CID88606925
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESCC1=CC(C)(S(=O)(=O)F)CC(C)=C1
InChIInChI=1S/C9H13FO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3
InChIKeyWVAIRBPFNQBUMG-UHFFFAOYSA-N
XLogP2.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride (CID 88606925) is 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride is CC1=CC(C)(S(=O)(=O)F)CC(C)=C1.
What is the InChIKey of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The InChIKey is WVAIRBPFNQBUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-7-4-8(2)6-9(3,5-7)13(10,11)12/h4-5H,6H2,1-3H3.
What are the key properties of 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride?
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride has a molecular weight of 204.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 88606925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).