1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane

C6H5F9O4S2 — CID 139244934

IUPAC1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(C(CCC(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S2/c7-4(8,9)2-1-3(20(16,17)5(10,11)12)21(18,19)6(13,14)15/h3H,1-2H2
InChIKeySDBSDSREVPZCAZ-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.52
Rot. Bonds4

About 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane

1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane (PubChem CID 139244934) has the molecular formula C6H5F9O4S2 and a molecular weight of 376.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane
PubChem CID139244934
Molecular FormulaC6H5F9O4S2
Molecular Weight376.22 g/mol
Exact Mass375.95
IUPAC Name1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(C(CCC(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S2/c7-4(8,9)2-1-3(20(16,17)5(10,11)12)21(18,19)6(13,14)15/h3H,1-2H2
InChIKeySDBSDSREVPZCAZ-UHFFFAOYSA-N
XLogP2.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane?
The IUPAC name of 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane (CID 139244934) is 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane is O=S(=O)(C(CCC(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane?
The InChIKey is SDBSDSREVPZCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O4S2/c7-4(8,9)2-1-3(20(16,17)5(10,11)12)21(18,19)6(13,14)15/h3H,1-2H2.
What are the key properties of 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane?
1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane has a molecular weight of 376.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 139244934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).