3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate

C17H17F3O3S — CID 46833651

IUPAC3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3O3S/c1-13-7-9-16(10-8-13)24(21,22)23-11-3-5-14-4-2-6-15(12-14)17(18,19)20/h2,4,6-10,12H,3,5,11H2,1H3
InChIKeyPGSYSJGPYHHXCV-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.35
Rot. Bonds6

About 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate

3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate (PubChem CID 46833651) has the molecular formula C17H17F3O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate
PubChem CID46833651
Molecular FormulaC17H17F3O3S
Molecular Weight358.38 g/mol
Exact Mass358.09
IUPAC Name3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3O3S/c1-13-7-9-16(10-8-13)24(21,22)23-11-3-5-14-4-2-6-15(12-14)17(18,19)20/h2,4,6-10,12H,3,5,11H2,1H3
InChIKeyPGSYSJGPYHHXCV-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate (CID 46833651) is 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate?
The InChIKey is PGSYSJGPYHHXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3S/c1-13-7-9-16(10-8-13)24(21,22)23-11-3-5-14-4-2-6-15(12-14)17(18,19)20/h2,4,6-10,12H,3,5,11H2,1H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate?
3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate has a molecular weight of 358.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46833651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).