4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine

C8H9NO2S — CID 88709358

IUPAC4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
SMILESC=CC1=CC(=S(=O)=O)C(N)C=C1
InChIInChI=1S/C8H9NO2S/c1-2-6-3-4-7(9)8(5-6)12(10)11/h2-5,7H,1,9H2
InChIKeyZMFQWVUFQAMVMF-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.05
Rot. Bonds1

About 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine

4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 88709358) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
PubChem CID88709358
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
SMILESC=CC1=CC(=S(=O)=O)C(N)C=C1
InChIInChI=1S/C8H9NO2S/c1-2-6-3-4-7(9)8(5-6)12(10)11/h2-5,7H,1,9H2
InChIKeyZMFQWVUFQAMVMF-UHFFFAOYSA-N
XLogP0.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-Sulfonylaniline
CID 87974308
[6-Sulfonyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]azanide
CID 153678115
6-Sulfonyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 153678116
4-Aminocyclohexa-1,5-diene-1-sulfonic acid
CID 18968176
(4-Sulfonylcyclohexa-1,5-dien-1-yl)methanamine
CID 20431395
N-cyclopropyl-2-methylcyclohexa-1,5-diene-1-sulfonamide
CID 70913584
(4-Sulfonylcyclohexa-1,5-dien-1-yl)methanamine;hydrochloride
CID 87205345
Sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate
CID 87645125
6-Amino-1,3-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88065379
4-Methyl-6-sulfonylcyclohexa-2,4-dien-1-amine
CID 88501595
6-Amino-4,6-dihydronaphthalene-2-sulfonic acid
CID 88604057
5-Ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine
CID 88626452

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine (CID 88709358) is 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine is C=CC1=CC(=S(=O)=O)C(N)C=C1.
What is the InChIKey of 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is ZMFQWVUFQAMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-6-3-4-7(9)8(5-6)12(10)11/h2-5,7H,1,9H2.
What are the key properties of 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine?
4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 183.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-sulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 88709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).