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

C6H7F6O5S2- — CID 58195755

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCC(O)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F6O5S2/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h3,13H,2H2,1H3/q-1
InChIKeyBGROGEGEBGMKEO-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.12
Rot. Bonds4

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

4,4-bis(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 58195755) has the molecular formula C6H7F6O5S2- and a molecular weight of 337.24 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-ol
PubChem CID58195755
Molecular FormulaC6H7F6O5S2-
Molecular Weight337.24 g/mol
Exact Mass336.96
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCC(O)C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F6O5S2/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h3,13H,2H2,1H3/q-1
InChIKeyBGROGEGEBGMKEO-UHFFFAOYSA-N
XLogP1.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-Bis(trifluoromethylsulfonyl)propan-1-ol
CID 21467865
1,1-Bis(trifluoromethylsulfonyl)pentan-3-ol
CID 58195625
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
CID 58195633
CID 58195644
CID 58195644
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane
CID 58195652
4-Methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
CID 58195728
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58195759
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt
CID 86652133
2,3-Bis(trifluoromethylsulfonyl)propan-1-ol
CID 87353111
4,4-Bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butan-2-ol
CID 88964879
1,1-Bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pentan-3-ol
CID 88964885
3,3-Bis(1,1,2,2,2-pentafluoroethylsulfonyl)propan-1-ol
CID 88964961

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 58195755) 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)C[C-](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 BGROGEGEBGMKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6O5S2/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12/h3,13H,2H2,1H3/q-1.
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 337.24 g/mol, XLogP of 1.12, 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 58195755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).