2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride

C8H11ClO2S — CID 55280288

IUPAC2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCC1=CCC=CC1
InChIInChI=1S/C8H11ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2
InChIKeyWCQJFYDEJMDYCL-UHFFFAOYSA-N
MW206.69 g/mol
LogP2.22
Rot. Bonds3

About 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride

2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride (PubChem CID 55280288) has the molecular formula C8H11ClO2S and a molecular weight of 206.69 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride.

Molecular Properties

Compound Name2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride
PubChem CID55280288
Molecular FormulaC8H11ClO2S
Molecular Weight206.69 g/mol
Exact Mass206.02
IUPAC Name2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCC1=CCC=CC1
InChIInChI=1S/C8H11ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2
InChIKeyWCQJFYDEJMDYCL-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.69
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sodium 2-ethylhex-2-ene-1-sulfonate
CID 170848120
Cyclohexen-1-ylmethanesulfinate
CID 13222764
(E)-oct-6-ene-1-sulfonyl chloride
CID 20532497
Oct-6-ene-1-sulfonyl chloride
CID 54277138
Cyclohex-3-ene-1-sulfonyl chloride
CID 55279907
4-Methylcyclohex-3-ene-1-sulfonyl chloride
CID 55280023
(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
CID 59907375
3,7-Dimethylocta-2,6-diene-1-sulfinate
CID 72593133
Oct-2-ene-1-sulfonyl chloride
CID 76223055
(1E)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride
CID 87158960
(1Z)-2,6-dimethylhepta-1,5-diene-1-sulfonyl chloride
CID 87159142
4-Ethenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87359530

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride?
The IUPAC name of 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride (CID 55280288) is 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride.
What is the SMILES notation for 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride?
The canonical SMILES for 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride is O=S(=O)(Cl)CCC1=CCC=CC1.
What is the InChIKey of 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride?
The InChIKey is WCQJFYDEJMDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2.
What are the key properties of 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride?
2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride has a molecular weight of 206.69 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,4-dien-1-ylethanesulfonyl chloride is sourced from PubChem (CID 55280288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).