4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid

C17H20O4S — CID 15349051

IUPAC4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
SMILESCC12CCC(/C(=C\c3ccc(S(=O)(=O)O)cc3)C1=O)C2(C)C
InChIInChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)/b13-10+
InChIKeyKKJKXQYVUVWWJP-JLHYYAGUSA-N
MW320.41 g/mol
LogP3.34
Rot. Bonds2

About 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid

4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid (PubChem CID 15349051) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
PubChem CID15349051
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
SMILESCC12CCC(/C(=C\c3ccc(S(=O)(=O)O)cc3)C1=O)C2(C)C
InChIInChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)/b13-10+
InChIKeyKKJKXQYVUVWWJP-JLHYYAGUSA-N
XLogP3.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid (CID 15349051) is 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid is CC12CCC(/C(=C\c3ccc(S(=O)(=O)O)cc3)C1=O)C2(C)C.
What is the InChIKey of 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
The InChIKey is KKJKXQYVUVWWJP-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)/b13-10+.
What are the key properties of 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 15349051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).