(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium

C28H29FO4S2 — CID 23114472

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C10H16O4S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-14H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyBMJXQYHWDMONMW-UHFFFAOYSA-M
MW512.67 g/mol
LogP5.85
Rot. Bonds5

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium (PubChem CID 23114472) has the molecular formula C28H29FO4S2 and a molecular weight of 512.67 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
PubChem CID23114472
Molecular FormulaC28H29FO4S2
Molecular Weight512.67 g/mol
Exact Mass512.15
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C10H16O4S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-14H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyBMJXQYHWDMONMW-UHFFFAOYSA-M
XLogP5.85
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium (CID 23114472) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The InChIKey is BMJXQYHWDMONMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C10H16O4S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-14H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium has a molecular weight of 512.67 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 23114472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).