(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate

C17H19F3O4S — CID 174725939

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate
SMILESCC1(C)C2CCC1(COS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)C2
InChIInChI=1S/C17H19F3O4S/c1-15(2)11-7-8-16(15,14(21)9-11)10-24-25(22,23)13-6-4-3-5-12(13)17(18,19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyNVQWPOHFGBKLSE-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.81
Rot. Bonds4

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate (PubChem CID 174725939) has the molecular formula C17H19F3O4S and a molecular weight of 376.40 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate
PubChem CID174725939
Molecular FormulaC17H19F3O4S
Molecular Weight376.40 g/mol
Exact Mass376.10
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate
SMILESCC1(C)C2CCC1(COS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)C2
InChIInChI=1S/C17H19F3O4S/c1-15(2)11-7-8-16(15,14(21)9-11)10-24-25(22,23)13-6-4-3-5-12(13)17(18,19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyNVQWPOHFGBKLSE-UHFFFAOYSA-N
XLogP3.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate (CID 174725939) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate is CC1(C)C2CCC1(COS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)C2.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate?
The InChIKey is NVQWPOHFGBKLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4S/c1-15(2)11-7-8-16(15,14(21)9-11)10-24-25(22,23)13-6-4-3-5-12(13)17(18,19)20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl 2-(trifluoromethyl)benzenesulfonate has a molecular weight of 376.40 g/mol, XLogP of 3.81, 4 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)methyl 2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 174725939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).