4,4-bis(trifluoromethylsulfonyl)butan-2-ol

C6H8F6O5S2 — CID 58195652

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h3-4,13H,2H2,1H3
InChIKeyRGALDGUTLKXBGN-UHFFFAOYSA-N
MW338.25 g/mol
LogP0.95
Rot. Bonds4

About 4,4-bis(trifluoromethylsulfonyl)butan-2-ol

4,4-bis(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 58195652) has the molecular formula C6H8F6O5S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-ol
PubChem CID58195652
Molecular FormulaC6H8F6O5S2
Molecular Weight338.25 g/mol
Exact Mass337.97
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h3-4,13H,2H2,1H3
InChIKeyRGALDGUTLKXBGN-UHFFFAOYSA-N
XLogP0.95
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-ol (CID 58195652) is 4,4-bis(trifluoromethylsulfonyl)butan-2-ol.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-ol is CC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The InChIKey is RGALDGUTLKXBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O5S2/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h3-4,13H,2H2,1H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
4,4-bis(trifluoromethylsulfonyl)butan-2-ol has a molecular weight of 338.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-ol is sourced from PubChem (CID 58195652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).