4,4-bis(trifluoromethylsulfonyl)butanenitrile

C6H5F6NO4S2 — CID 139244933

IUPAC4,4-bis(trifluoromethylsulfonyl)butanenitrile
SMILESN#CCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H5F6NO4S2/c7-5(8,9)18(14,15)4(2-1-3-13)19(16,17)6(10,11)12/h4H,1-2H2
InChIKeyCNTZTNXSWOPHTB-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.49
Rot. Bonds4

About 4,4-bis(trifluoromethylsulfonyl)butanenitrile

4,4-bis(trifluoromethylsulfonyl)butanenitrile (PubChem CID 139244933) has the molecular formula C6H5F6NO4S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butanenitrile.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butanenitrile
PubChem CID139244933
Molecular FormulaC6H5F6NO4S2
Molecular Weight333.23 g/mol
Exact Mass332.96
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butanenitrile
SMILESN#CCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H5F6NO4S2/c7-5(8,9)18(14,15)4(2-1-3-13)19(16,17)6(10,11)12/h4H,1-2H2
InChIKeyCNTZTNXSWOPHTB-UHFFFAOYSA-N
XLogP1.49
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butanenitrile?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butanenitrile (CID 139244933) is 4,4-bis(trifluoromethylsulfonyl)butanenitrile.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butanenitrile?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butanenitrile is N#CCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butanenitrile?
The InChIKey is CNTZTNXSWOPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NO4S2/c7-5(8,9)18(14,15)4(2-1-3-13)19(16,17)6(10,11)12/h4H,1-2H2.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butanenitrile?
4,4-bis(trifluoromethylsulfonyl)butanenitrile has a molecular weight of 333.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butanenitrile is sourced from PubChem (CID 139244933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).