6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride

C6H5FO4S2 — CID 150687104

IUPAC6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESO=S(=O)=C1C=CC=CC1S(=O)(=O)F
InChIInChI=1S/C6H5FO4S2/c7-13(10,11)6-4-2-1-3-5(6)12(8)9/h1-4,6H
InChIKeyJJCAYCFKWUKYKJ-UHFFFAOYSA-N
MW224.23 g/mol
LogP-0.17
Rot. Bonds1

About 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride

6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride (PubChem CID 150687104) has the molecular formula C6H5FO4S2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
PubChem CID150687104
Molecular FormulaC6H5FO4S2
Molecular Weight224.23 g/mol
Exact Mass223.96
IUPAC Name6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESO=S(=O)=C1C=CC=CC1S(=O)(=O)F
InChIInChI=1S/C6H5FO4S2/c7-13(10,11)6-4-2-1-3-5(6)12(8)9/h1-4,6H
InChIKeyJJCAYCFKWUKYKJ-UHFFFAOYSA-N
XLogP-0.17
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Fluorocyclohexa-2,4-diene-1-sulfinate
CID 70301961
6-Fluorocyclohexa-2,4-diene-1-sulfinate
CID 163732754
6-Sulfonylcyclohexa-1,3-diene-1-sulfonic acid
CID 17804035
Cyclohexa-1,5-diene-1,3-disulfonic acid
CID 21612227
Cyclohexa-3,5-diene-1,3-disulfonic acid
CID 21804435
6-Sulfanylidenecyclohexa-1,3-diene-1-sulfonyl chloride
CID 22075479
4-(Sulfonyl)benzenesulfonyl chloride
CID 86744574
4-Methyl-6-sulfonylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87333137
Cyclohexa-3,5-diene-1,2-disulfonic acid
CID 87555090
3-Sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
CID 87631231
5,6-Disulfonylcyclohexa-1,3-diene
CID 88158073
3-Sulfonylcyclohexa-1,5-diene-1-sulfonic acid
CID 88253664

Frequently Asked Questions

What is the IUPAC name of 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride (CID 150687104) is 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride is O=S(=O)=C1C=CC=CC1S(=O)(=O)F.
What is the InChIKey of 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The InChIKey is JJCAYCFKWUKYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO4S2/c7-13(10,11)6-4-2-1-3-5(6)12(8)9/h1-4,6H.
What are the key properties of 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride has a molecular weight of 224.23 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 150687104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).