4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate

C7H9F6O7S3- — CID 58195644

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(C)(=O)=O
InChIInChI=1S/C7H9F6O7S3/c1-4(20-21(2,14)15)3-5(22(16,17)6(8,9)10)23(18,19)7(11,12)13/h4H,3H2,1-2H3/q-1
InChIKeyPSTIXVKLZGAEAD-UHFFFAOYSA-N
MW415.33 g/mol
LogP1.10
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate (PubChem CID 58195644) has the molecular formula C7H9F6O7S3- and a molecular weight of 415.33 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
PubChem CID58195644
Molecular FormulaC7H9F6O7S3-
Molecular Weight415.33 g/mol
Exact Mass414.94
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
SMILESCC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(C)(=O)=O
InChIInChI=1S/C7H9F6O7S3/c1-4(20-21(2,14)15)3-5(22(16,17)6(8,9)10)23(18,19)7(11,12)13/h4H,3H2,1-2H3/q-1
InChIKeyPSTIXVKLZGAEAD-UHFFFAOYSA-N
XLogP1.10
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 51.10
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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Related Compounds

3-Methylsulfonylpropyl trifluoromethanesulfonate
CID 14868730
2-Butylsulfonyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57676824
1,1,3,3,3-Pentafluoro-2-methylsulfonyloxypropane-1-sulfonate
CID 57676888
1,1-Bis(trifluoromethylsulfonyl)pentan-3-ol
CID 58195625
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
CID 58195633
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
CID 58195634
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
CID 58195645
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane
CID 58195652
4-Methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
CID 58195728
4,4-Bis(trifluoromethylsulfonyl)butan-2-ol
CID 58195755
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58195759
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58195760

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate (CID 58195644) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate is CC(C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(C)(=O)=O.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate?
The InChIKey is PSTIXVKLZGAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6O7S3/c1-4(20-21(2,14)15)3-5(22(16,17)6(8,9)10)23(18,19)7(11,12)13/h4H,3H2,1-2H3/q-1.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate has a molecular weight of 415.33 g/mol, XLogP of 1.10, 6 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 methanesulfonate is sourced from PubChem (CID 58195644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).