4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate

C12H15F3O3S — CID 87543442

IUPAC4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3O3S/c1-19(16,17)18-9-5-4-7-10-6-2-3-8-11(10)12(13,14)15/h2-3,6,8H,4-5,7,9H2,1H3
InChIKeyGUWBUANATHUAJQ-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.00
Rot. Bonds6

About 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate

4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate (PubChem CID 87543442) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate
PubChem CID87543442
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H15F3O3S/c1-19(16,17)18-9-5-4-7-10-6-2-3-8-11(10)12(13,14)15/h2-3,6,8H,4-5,7,9H2,1H3
InChIKeyGUWBUANATHUAJQ-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.00
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 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate (CID 87543442) is 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate is CS(=O)(=O)OCCCCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate?
The InChIKey is GUWBUANATHUAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-19(16,17)18-9-5-4-7-10-6-2-3-8-11(10)12(13,14)15/h2-3,6,8H,4-5,7,9H2,1H3.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate?
4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate has a molecular weight of 296.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]butyl methanesulfonate is sourced from PubChem (CID 87543442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).