1-bromo-4-(trifluoromethylsulfonyl)butane

C5H8BrF3O2S — CID 87839810

IUPAC1-bromo-4-(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(CCCCBr)C(F)(F)F
InChIInChI=1S/C5H8BrF3O2S/c6-3-1-2-4-12(10,11)5(7,8)9/h1-4H2
InChIKeyKOHNFBLAHWNDDN-UHFFFAOYSA-N
MW269.08 g/mol
LogP2.10
Rot. Bonds4

About 1-bromo-4-(trifluoromethylsulfonyl)butane

1-bromo-4-(trifluoromethylsulfonyl)butane (PubChem CID 87839810) has the molecular formula C5H8BrF3O2S and a molecular weight of 269.08 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethylsulfonyl)butane
PubChem CID87839810
Molecular FormulaC5H8BrF3O2S
Molecular Weight269.08 g/mol
Exact Mass267.94
IUPAC Name1-bromo-4-(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(CCCCBr)C(F)(F)F
InChIInChI=1S/C5H8BrF3O2S/c6-3-1-2-4-12(10,11)5(7,8)9/h1-4H2
InChIKeyKOHNFBLAHWNDDN-UHFFFAOYSA-N
XLogP2.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 131140313
CID 131140313
CID 87201456
CID 87201456
CID 87838725
CID 87838725
CID 156195850
CID 156195850
CID 175783755
CID 175783755
CID 4146607
CID 4146607
CID 64756921
CID 64756921
CID 64757316
CID 64757316
CID 64757712
CID 64757712
CID 64757911
CID 64757911
CID 64758110
CID 64758110
CID 64758112
CID 64758112

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethylsulfonyl)butane?
The IUPAC name of 1-bromo-4-(trifluoromethylsulfonyl)butane (CID 87839810) is 1-bromo-4-(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 1-bromo-4-(trifluoromethylsulfonyl)butane?
The canonical SMILES for 1-bromo-4-(trifluoromethylsulfonyl)butane is O=S(=O)(CCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(trifluoromethylsulfonyl)butane?
The InChIKey is KOHNFBLAHWNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3O2S/c6-3-1-2-4-12(10,11)5(7,8)9/h1-4H2.
What are the key properties of 1-bromo-4-(trifluoromethylsulfonyl)butane?
1-bromo-4-(trifluoromethylsulfonyl)butane has a molecular weight of 269.08 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 87839810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).