5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid

C17H20O5S — CID 175915104

IUPAC5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid
SMILESCC1(C)C2=CC(=O)C1(C)CC2=Cc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C17H18O.H2O4S/c1-16(2)14-10-15(18)17(16,3)11-13(14)9-12-7-5-4-6-8-12;1-5(2,3)4/h4-10H,11H2,1-3H3;(H2,1,2,3,4)
InChIKeyVYFFZHFOACGNKA-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.36
Rot. Bonds1

About 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid

5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid (PubChem CID 175915104) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid.

Molecular Properties

Compound Name5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid
PubChem CID175915104
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid
SMILESCC1(C)C2=CC(=O)C1(C)CC2=Cc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C17H18O.H2O4S/c1-16(2)14-10-15(18)17(16,3)11-13(14)9-12-7-5-4-6-8-12;1-5(2,3)4/h4-10H,11H2,1-3H3;(H2,1,2,3,4)
InChIKeyVYFFZHFOACGNKA-UHFFFAOYSA-N
XLogP3.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid?
The IUPAC name of 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid (CID 175915104) is 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid.
What is the SMILES notation for 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid?
The canonical SMILES for 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid is CC1(C)C2=CC(=O)C1(C)CC2=Cc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid?
The InChIKey is VYFFZHFOACGNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O.H2O4S/c1-16(2)14-10-15(18)17(16,3)11-13(14)9-12-7-5-4-6-8-12;1-5(2,3)4/h4-10H,11H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid?
5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid has a molecular weight of 336.41 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid is sourced from PubChem (CID 175915104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).