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

C18H20O5S — CID 172827640

IUPACoxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid
SMILESCC12CCC(C(=Cc3ccc(C(=O)S(=O)(=O)O)cc3)C1=O)C2(C)C
InChIInChI=1S/C18H20O5S/c1-17(2)14-8-9-18(17,3)15(19)13(14)10-11-4-6-12(7-5-11)16(20)24(21,22)23/h4-7,10,14H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyVBXSSZJYEHBQTK-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.12
Rot. Bonds2

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

oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid (PubChem CID 172827640) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Nameoxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid
PubChem CID172827640
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Nameoxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid
SMILESCC12CCC(C(=Cc3ccc(C(=O)S(=O)(=O)O)cc3)C1=O)C2(C)C
InChIInChI=1S/C18H20O5S/c1-17(2)14-8-9-18(17,3)15(19)13(14)10-11-4-6-12(7-5-11)16(20)24(21,22)23/h4-7,10,14H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyVBXSSZJYEHBQTK-UHFFFAOYSA-N
XLogP3.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid?
The IUPAC name of oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid (CID 172827640) is oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid.
What is the SMILES notation for oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid?
The canonical SMILES for oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid is CC12CCC(C(=Cc3ccc(C(=O)S(=O)(=O)O)cc3)C1=O)C2(C)C.
What is the InChIKey of oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid?
The InChIKey is VBXSSZJYEHBQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-17(2)14-8-9-18(17,3)15(19)13(14)10-11-4-6-12(7-5-11)16(20)24(21,22)23/h4-7,10,14H,8-9H2,1-3H3,(H,21,22,23).
What are the key properties of oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid?
oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid has a molecular weight of 348.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 172827640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).