4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate

C8H9F8O7S3- — CID 58195633

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(C)(F)F
InChIInChI=1S/C8H9F8O7S3/c1-4(23-26(21,22)6(2,9)10)3-5(24(17,18)7(11,12)13)25(19,20)8(14,15)16/h4H,3H2,1-2H3/q-1
InChIKeyXTMDGXJVMFQJOS-UHFFFAOYSA-N
MW465.34 g/mol
LogP2.08
Rot. Bonds7

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate (PubChem CID 58195633) has the molecular formula C8H9F8O7S3- and a molecular weight of 465.34 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
PubChem CID58195633
Molecular FormulaC8H9F8O7S3-
Molecular Weight465.34 g/mol
Exact Mass464.94
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(C)(F)F
InChIInChI=1S/C8H9F8O7S3/c1-4(23-26(21,22)6(2,9)10)3-5(24(17,18)7(11,12)13)25(19,20)8(14,15)16/h4H,3H2,1-2H3/q-1
InChIKeyXTMDGXJVMFQJOS-UHFFFAOYSA-N
XLogP2.08
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate (CID 58195633) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(C)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
The InChIKey is XTMDGXJVMFQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F8O7S3/c1-4(23-26(21,22)6(2,9)10)3-5(24(17,18)7(11,12)13)25(19,20)8(14,15)16/h4H,3H2,1-2H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate has a molecular weight of 465.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 58195633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).