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

C7H10F6O7S3 — CID 58195645

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(C)(=O)=O
InChIInChI=1S/C7H10F6O7S3/c1-4(20-21(2,14)15)3-5(22(16,17)6(8,9)10)23(18,19)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyXFVRYRZKBSBJCN-UHFFFAOYSA-N
MW416.34 g/mol
LogP0.94
Rot. Bonds6

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

4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate (PubChem CID 58195645) has the molecular formula C7H10F6O7S3 and a molecular weight of 416.34 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 CID58195645
Molecular FormulaC7H10F6O7S3
Molecular Weight416.34 g/mol
Exact Mass415.95
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OS(C)(=O)=O
InChIInChI=1S/C7H10F6O7S3/c1-4(20-21(2,14)15)3-5(22(16,17)6(8,9)10)23(18,19)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyXFVRYRZKBSBJCN-UHFFFAOYSA-N
XLogP0.94
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methylsulfonyl-trifluoropropyl ether
CID 177256280
3-Methylsulfonylpropyl trifluoromethanesulfonate
CID 14868730
2-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102754
2-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102755
2-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102756
2-(2,2,3,3,4,4-Hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
CID 21102759
2-(2,2,3,3-Tetrafluoropropylsulfonyloxy)propyl 2,2,3,3-tetrafluoropropane-1-sulfonate
CID 21102760
2-(2,2,3,4,4,4-Hexafluorobutylsulfonyloxy)propyl 2,2,3,4,4,4-hexafluorobutane-1-sulfonate
CID 21102761
2-(3,3,4,4,4-Pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
CID 21102765
2-Butylsulfonyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57676824
2-Butylsulfonyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57676825
3-Ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane
CID 58193497

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 58195645) 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(CC(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 XFVRYRZKBSBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O7S3/c1-4(20-21(2,14)15)3-5(22(16,17)6(8,9)10)23(18,19)7(11,12)13/h4-5H,3H2,1-2H3.
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 416.34 g/mol, XLogP of 0.94, 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 58195645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).