1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride

C8H9FO2S — CID 168868763

IUPAC1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESC=CC1(S(=O)(=O)F)C=CC=CC1
InChIInChI=1S/C8H9FO2S/c1-2-8(12(9,10)11)6-4-3-5-7-8/h2-6H,1,7H2
InChIKeyNVMZINWAMVCHPQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.73
Rot. Bonds2

About 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride

1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride (PubChem CID 168868763) has the molecular formula C8H9FO2S and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride
PubChem CID168868763
Molecular FormulaC8H9FO2S
Molecular Weight188.22 g/mol
Exact Mass188.03
IUPAC Name1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESC=CC1(S(=O)(=O)F)C=CC=CC1
InChIInChI=1S/C8H9FO2S/c1-2-8(12(9,10)11)6-4-3-5-7-8/h2-6H,1,7H2
InChIKeyNVMZINWAMVCHPQ-UHFFFAOYSA-N
XLogP1.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride (CID 168868763) is 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride is C=CC1(S(=O)(=O)F)C=CC=CC1.
What is the InChIKey of 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The InChIKey is NVMZINWAMVCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2S/c1-2-8(12(9,10)11)6-4-3-5-7-8/h2-6H,1,7H2.
What are the key properties of 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride?
1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride has a molecular weight of 188.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylcyclohexa-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 168868763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).