(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate

C55H53F3O7S4 — CID 171925978

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/2C19H17S.C10H16O4S.C7H5F3O3S/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2*2-15H,1H3;7H,3-6H2,1-2H3,(H,12,13,14);1-4H,(H,11,12,13)/q2*+1;;/p-2
InChIKeyWVAFNCSLWZNINW-UHFFFAOYSA-L
MW1011.28 g/mol
LogP12.72
Rot. Bonds9

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate (PubChem CID 171925978) has the molecular formula C55H53F3O7S4 and a molecular weight of 1011.28 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate
PubChem CID171925978
Molecular FormulaC55H53F3O7S4
Molecular Weight1011.28 g/mol
Exact Mass1010.26
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/2C19H17S.C10H16O4S.C7H5F3O3S/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2*2-15H,1H3;7H,3-6H2,1-2H3,(H,12,13,14);1-4H,(H,11,12,13)/q2*+1;;/p-2
InChIKeyWVAFNCSLWZNINW-UHFFFAOYSA-L
XLogP12.72
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.28
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate 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;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate (CID 171925978) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate?
The InChIKey is WVAFNCSLWZNINW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17S.C10H16O4S.C7H5F3O3S/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2*2-15H,1H3;7H,3-6H2,1-2H3,(H,12,13,14);1-4H,(H,11,12,13)/q2*+1;;/p-2.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate has a molecular weight of 1011.28 g/mol, XLogP of 12.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((4-methylphenyl)-diphenylsulfanium);2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 171925978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).