1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane

C7H4F12O4S2 — CID 139244923

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(C(CC(C(F)(F)F)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F12O4S2/c8-4(9,10)2(5(11,12)13)1-3(24(20,21)6(14,15)16)25(22,23)7(17,18)19/h2-3H,1H2
InChIKeyDYTPJGQOADLWQD-UHFFFAOYSA-N
MW444.22 g/mol
LogP3.31
Rot. Bonds4

About 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane

1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane (PubChem CID 139244923) has the molecular formula C7H4F12O4S2 and a molecular weight of 444.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
PubChem CID139244923
Molecular FormulaC7H4F12O4S2
Molecular Weight444.22 g/mol
Exact Mass443.94
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
SMILESO=S(=O)(C(CC(C(F)(F)F)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F12O4S2/c8-4(9,10)2(5(11,12)13)1-3(24(20,21)6(14,15)16)25(22,23)7(17,18)19/h2-3H,1H2
InChIKeyDYTPJGQOADLWQD-UHFFFAOYSA-N
XLogP3.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 53.31
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-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane (CID 139244923) is 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane is O=S(=O)(C(CC(C(F)(F)F)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane?
The InChIKey is DYTPJGQOADLWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O4S2/c8-4(9,10)2(5(11,12)13)1-3(24(20,21)6(14,15)16)25(22,23)7(17,18)19/h2-3H,1H2.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane?
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane has a molecular weight of 444.22 g/mol, XLogP of 3.31, 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-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 139244923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).