[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate

C16H17F3O3S — CID 11964349

IUPAC[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C(F)(F)F)C[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C16H17F3O3S/c1-11-2-6-14(7-3-11)23(20,21)22-10-15(16(17,18)19)9-12-4-5-13(15)8-12/h2-7,12-13H,8-10H2,1H3/t12-,13+,15?/m0/s1
InChIKeyKMCUSZXWZBBETD-IKCIUXDWSA-N
MW346.37 g/mol
LogP3.85
Rot. Bonds4

About [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate

[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate (PubChem CID 11964349) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
PubChem CID11964349
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C(F)(F)F)C[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C16H17F3O3S/c1-11-2-6-14(7-3-11)23(20,21)22-10-15(16(17,18)19)9-12-4-5-13(15)8-12/h2-7,12-13H,8-10H2,1H3/t12-,13+,15?/m0/s1
InChIKeyKMCUSZXWZBBETD-IKCIUXDWSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate (CID 11964349) is [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C(F)(F)F)C[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
The InChIKey is KMCUSZXWZBBETD-IKCIUXDWSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-11-2-6-14(7-3-11)23(20,21)22-10-15(16(17,18)19)9-12-4-5-13(15)8-12/h2-7,12-13H,8-10H2,1H3/t12-,13+,15?/m0/s1.
What are the key properties of [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
[(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate has a molecular weight of 346.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11964349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).