1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene

C8H8F2O2S — CID 131739652

IUPAC1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=C(CF)C1CF
InChIInChI=1S/C8H8F2O2S/c9-4-6-2-1-3-8(13(11)12)7(6)5-10/h1-3,7H,4-5H2
InChIKeySEBSUTPJOORDBH-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.09
Rot. Bonds2

About 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene

1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene (PubChem CID 131739652) has the molecular formula C8H8F2O2S and a molecular weight of 206.21 g/mol. Its IUPAC name is 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
PubChem CID131739652
Molecular FormulaC8H8F2O2S
Molecular Weight206.21 g/mol
Exact Mass206.02
IUPAC Name1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=C(CF)C1CF
InChIInChI=1S/C8H8F2O2S/c9-4-6-2-1-3-8(13(11)12)7(6)5-10/h1-3,7H,4-5H2
InChIKeySEBSUTPJOORDBH-UHFFFAOYSA-N
XLogP1.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-Sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141039277
5-Sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 142692100
4-Methylidene-2,3-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 150662074
4-Ethyl-3,5-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 154965305
5-Prop-2-enyl-6-sulfonylcyclohexa-1,3-diene
CID 88329682
1,2,5-Trimethyl-6-sulfonylcyclohexa-1,3-diene
CID 88613312
1,3,5-Tris(ethenyl)-6-sulfonylcyclohexa-1,3-diene
CID 88712887
2,5-Bis(ethenyl)-6-sulfonylcyclohexa-1,3-diene
CID 140140889
5-Buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene
CID 140768424
1,6-Dimethyl-5-sulfonylcyclohexa-1,3-diene
CID 152452964
5-Ethenyl-6-sulfonylcyclohexa-1,3-diene
CID 153941876

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene (CID 131739652) is 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1C=CC=C(CF)C1CF.
What is the InChIKey of 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is SEBSUTPJOORDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S/c9-4-6-2-1-3-8(13(11)12)7(6)5-10/h1-3,7H,4-5H2.
What are the key properties of 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 206.21 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 131739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).