1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene

C12H14O2S — CID 123142155

IUPAC1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene
SMILESO=S(=O)(C1=CC=CCC1)C1=CC=CCC1
InChIInChI=1S/C12H14O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-3,5,7,9H,4,6,8,10H2
InChIKeyMBWIVLRLVCWHTO-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.87
Rot. Bonds2

About 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene

1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene (PubChem CID 123142155) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene
PubChem CID123142155
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene
SMILESO=S(=O)(C1=CC=CCC1)C1=CC=CCC1
InChIInChI=1S/C12H14O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-3,5,7,9H,4,6,8,10H2
InChIKeyMBWIVLRLVCWHTO-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexenyl sulfone
CID 316158
2-(4,4-Difluorocyclohexa-1,5-dien-1-yl)sulfonyl-5,5-difluorocyclohexa-1,3-diene
CID 67573362
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973
5-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 69315024
5-Ethenylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 137365271
1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene
CID 143288947
2-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 173114464
2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 11019544
Lithio-methylphenylsulfone
CID 129735545
5-Fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene
CID 69315128
5-Chloro-5-(1-chlorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene
CID 164821
2-Methylsulfonylcyclohexa-1,3-diene
CID 10931709

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene (CID 123142155) is 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene is O=S(=O)(C1=CC=CCC1)C1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene?
The InChIKey is MBWIVLRLVCWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-3,5,7,9H,4,6,8,10H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene?
1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene has a molecular weight of 222.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 123142155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).