butyl trifluoromethanesulfinate

C5H9F3O2S — CID 12024156

IUPACbutyl trifluoromethanesulfinate
SMILESCCCCOS(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O2S/c1-2-3-4-10-11(9)5(6,7)8/h2-4H2,1H3
InChIKeyFEHACLCLRNVCCW-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.99
Rot. Bonds4

About butyl trifluoromethanesulfinate

butyl trifluoromethanesulfinate (PubChem CID 12024156) has the molecular formula C5H9F3O2S and a molecular weight of 190.19 g/mol. Its IUPAC name is butyl trifluoromethanesulfinate.

Molecular Properties

Compound Namebutyl trifluoromethanesulfinate
PubChem CID12024156
Molecular FormulaC5H9F3O2S
Molecular Weight190.19 g/mol
Exact Mass190.03
IUPAC Namebutyl trifluoromethanesulfinate
SMILESCCCCOS(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O2S/c1-2-3-4-10-11(9)5(6,7)8/h2-4H2,1H3
InChIKeyFEHACLCLRNVCCW-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butyl Trifluoromethanesulfonate
CID 10921660
1-Butanol, 4-fluoro-, methanesulfonate
CID 68965
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136
Propyl triflate
CID 10965343
Methanesulfonic acid, trifluoro-, 2-methylpropyl ester
CID 639197
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943
n-Pentyltriflate
CID 10987782
4,4,4-Trifluorobutyl methanesulfonate
CID 22725681

Frequently Asked Questions

What is the IUPAC name of butyl trifluoromethanesulfinate?
The IUPAC name of butyl trifluoromethanesulfinate (CID 12024156) is butyl trifluoromethanesulfinate.
What is the SMILES notation for butyl trifluoromethanesulfinate?
The canonical SMILES for butyl trifluoromethanesulfinate is CCCCOS(=O)C(F)(F)F.
What is the InChIKey of butyl trifluoromethanesulfinate?
The InChIKey is FEHACLCLRNVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2S/c1-2-3-4-10-11(9)5(6,7)8/h2-4H2,1H3.
What are the key properties of butyl trifluoromethanesulfinate?
butyl trifluoromethanesulfinate has a molecular weight of 190.19 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl trifluoromethanesulfinate is sourced from PubChem (CID 12024156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).