1,1,1-trifluoro-2-methylsulfonylsulfinylethane

C3H5F3O3S2 — CID 87958982

IUPAC1,1,1-trifluoro-2-methylsulfonylsulfinylethane
SMILESCS(=O)(=O)S(=O)CC(F)(F)F
InChIInChI=1S/C3H5F3O3S2/c1-11(8,9)10(7)2-3(4,5)6/h2H2,1H3
InChIKeyHWXBQHDYWYEYNQ-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.26
Rot. Bonds2

About 1,1,1-trifluoro-2-methylsulfonylsulfinylethane

1,1,1-trifluoro-2-methylsulfonylsulfinylethane (PubChem CID 87958982) has the molecular formula C3H5F3O3S2 and a molecular weight of 210.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylsulfonylsulfinylethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylsulfonylsulfinylethane
PubChem CID87958982
Molecular FormulaC3H5F3O3S2
Molecular Weight210.20 g/mol
Exact Mass209.96
IUPAC Name1,1,1-trifluoro-2-methylsulfonylsulfinylethane
SMILESCS(=O)(=O)S(=O)CC(F)(F)F
InChIInChI=1S/C3H5F3O3S2/c1-11(8,9)10(7)2-3(4,5)6/h2H2,1H3
InChIKeyHWXBQHDYWYEYNQ-UHFFFAOYSA-N
XLogP0.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methylsulfonylsulfinylethane?
The IUPAC name of 1,1,1-trifluoro-2-methylsulfonylsulfinylethane (CID 87958982) is 1,1,1-trifluoro-2-methylsulfonylsulfinylethane.
What is the SMILES notation for 1,1,1-trifluoro-2-methylsulfonylsulfinylethane?
The canonical SMILES for 1,1,1-trifluoro-2-methylsulfonylsulfinylethane is CS(=O)(=O)S(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methylsulfonylsulfinylethane?
The InChIKey is HWXBQHDYWYEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3S2/c1-11(8,9)10(7)2-3(4,5)6/h2H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-methylsulfonylsulfinylethane?
1,1,1-trifluoro-2-methylsulfonylsulfinylethane has a molecular weight of 210.20 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylsulfonylsulfinylethane is sourced from PubChem (CID 87958982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).