4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid

C17H20O4S — CID 21465772

IUPAC4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
SMILESCC1(C)C2CCC1(/C=C/c1ccc(S(=O)(=O)O)cc1)C(=O)C2
InChIInChI=1S/C17H20O4S/c1-16(2)13-8-10-17(16,15(18)11-13)9-7-12-3-5-14(6-4-12)22(19,20)21/h3-7,9,13H,8,10-11H2,1-2H3,(H,19,20,21)/b9-7+
InChIKeyWYFIDPVTYKHDJK-VQHVLOKHSA-N
MW320.41 g/mol
LogP3.34
Rot. Bonds3

About 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid

4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid (PubChem CID 21465772) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
PubChem CID21465772
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
SMILESCC1(C)C2CCC1(/C=C/c1ccc(S(=O)(=O)O)cc1)C(=O)C2
InChIInChI=1S/C17H20O4S/c1-16(2)13-8-10-17(16,15(18)11-13)9-7-12-3-5-14(6-4-12)22(19,20)21/h3-7,9,13H,8,10-11H2,1-2H3,(H,19,20,21)/b9-7+
InChIKeyWYFIDPVTYKHDJK-VQHVLOKHSA-N
XLogP3.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 54455973
(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11084219
(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 95565461
7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 22899559
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 59415686
3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 141172952
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
CID 88643387
naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160554902
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid (CID 21465772) is 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid is CC1(C)C2CCC1(/C=C/c1ccc(S(=O)(=O)O)cc1)C(=O)C2.
What is the InChIKey of 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid?
The InChIKey is WYFIDPVTYKHDJK-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H20O4S/c1-16(2)13-8-10-17(16,15(18)11-13)9-7-12-3-5-14(6-4-12)22(19,20)21/h3-7,9,13H,8,10-11H2,1-2H3,(H,19,20,21)/b9-7+.
What are the key properties of 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid?
4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 21465772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).