1-methoxy-4-(trifluoromethylsulfonyl)butane

C6H11F3O3S — CID 165038442

IUPAC1-methoxy-4-(trifluoromethylsulfonyl)butane
SMILESCOCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-12-4-2-3-5-13(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyRVGOPHPENZCSRM-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.35
Rot. Bonds5

About 1-methoxy-4-(trifluoromethylsulfonyl)butane

1-methoxy-4-(trifluoromethylsulfonyl)butane (PubChem CID 165038442) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 1-methoxy-4-(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name1-methoxy-4-(trifluoromethylsulfonyl)butane
PubChem CID165038442
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name1-methoxy-4-(trifluoromethylsulfonyl)butane
SMILESCOCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-12-4-2-3-5-13(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyRVGOPHPENZCSRM-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(trifluoromethylsulfonyl)butane?
The IUPAC name of 1-methoxy-4-(trifluoromethylsulfonyl)butane (CID 165038442) is 1-methoxy-4-(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 1-methoxy-4-(trifluoromethylsulfonyl)butane?
The canonical SMILES for 1-methoxy-4-(trifluoromethylsulfonyl)butane is COCCCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-methoxy-4-(trifluoromethylsulfonyl)butane?
The InChIKey is RVGOPHPENZCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-12-4-2-3-5-13(10,11)6(7,8)9/h2-5H2,1H3.
What are the key properties of 1-methoxy-4-(trifluoromethylsulfonyl)butane?
1-methoxy-4-(trifluoromethylsulfonyl)butane has a molecular weight of 220.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 165038442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).