5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene

C10H10O2S — CID 140768424

IUPAC5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene
SMILESC=CC=CC1C=CC=CC1=S(=O)=O
InChIInChI=1S/C10H10O2S/c1-2-3-6-9-7-4-5-8-10(9)13(11)12/h2-9H,1H2
InChIKeyJZJYWJWYWKVQRR-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.52
Rot. Bonds2

About 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene

5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene (PubChem CID 140768424) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene
PubChem CID140768424
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene
SMILESC=CC=CC1C=CC=CC1=S(=O)=O
InChIInChI=1S/C10H10O2S/c1-2-3-6-9-7-4-5-8-10(9)13(11)12/h2-9H,1H2
InChIKeyJZJYWJWYWKVQRR-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Xylene Sulfonic Acid
CID 71775949
Sodium xylene sulfonate
CID 71775948
Sulfonylbenzene
CID 18756164
2-Sulfonylindene
CID 88123948
Azanium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 129627970
Potassium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 129628043
Sodium p-xylene sulfonate
CID 129649698
1,2-Difluoro methyl sulfonyl benzene
CID 131739652
5-Sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141039277
1-Ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 168868763
5-Methylidene-6-sulfonylcyclohexa-1,3-diene
CID 134877141
4-Methylcyclohexa-1,5-diene-1-sulfonic acid
CID 94542

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene (CID 140768424) is 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene is C=CC=CC1C=CC=CC1=S(=O)=O.
What is the InChIKey of 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is JZJYWJWYWKVQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-2-3-6-9-7-4-5-8-10(9)13(11)12/h2-9H,1H2.
What are the key properties of 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene?
5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 194.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dienyl-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 140768424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).