[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C18H22O4S — CID 57183569

IUPAC[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILES[2H]C(=C1C(=O)C2(CS(=O)(=O)O)CCC1C2(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H22O4S/c1-12-4-6-13(7-5-12)10-14-15-8-9-18(16(14)19,17(15,2)3)11-23(20,21)22/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,21,22)/i10D
InChIKeyHVLMKJJACUTNKC-MMIHMFRQSA-N
MW335.44 g/mol
LogP3.27
Rot. Bonds3

About [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 57183569) has the molecular formula C18H22O4S and a molecular weight of 335.44 g/mol. Its IUPAC name is [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID57183569
Molecular FormulaC18H22O4S
Molecular Weight335.44 g/mol
Exact Mass335.13
IUPAC Name[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILES[2H]C(=C1C(=O)C2(CS(=O)(=O)O)CCC1C2(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H22O4S/c1-12-4-6-13(7-5-12)10-14-15-8-9-18(16(14)19,17(15,2)3)11-23(20,21)22/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,21,22)/i10D
InChIKeyHVLMKJJACUTNKC-MMIHMFRQSA-N
XLogP3.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.27
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 [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 57183569) is [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is [2H]C(=C1C(=O)C2(CS(=O)(=O)O)CCC1C2(C)C)c1ccc(C)cc1.
What is the InChIKey of [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is HVLMKJJACUTNKC-MMIHMFRQSA-N. The full InChI is InChI=1S/C18H22O4S/c1-12-4-6-13(7-5-12)10-14-15-8-9-18(16(14)19,17(15,2)3)11-23(20,21)22/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,21,22)/i10D.
What are the key properties of [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 335.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 57183569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).