1,1-bis(trifluoromethylsulfonyl)butan-1-ol

C6H8F6O5S2 — CID 21467863

IUPAC1,1-bis(trifluoromethylsulfonyl)butan-1-ol
SMILESCCCC(O)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c1-2-3-4(13,18(14,15)5(7,8)9)19(16,17)6(10,11)12/h13H,2-3H2,1H3
InChIKeyMRCCORNUQNQVID-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.30
Rot. Bonds4

About 1,1-bis(trifluoromethylsulfonyl)butan-1-ol

1,1-bis(trifluoromethylsulfonyl)butan-1-ol (PubChem CID 21467863) has the molecular formula C6H8F6O5S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)butan-1-ol.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)butan-1-ol
PubChem CID21467863
Molecular FormulaC6H8F6O5S2
Molecular Weight338.25 g/mol
Exact Mass337.97
IUPAC Name1,1-bis(trifluoromethylsulfonyl)butan-1-ol
SMILESCCCC(O)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c1-2-3-4(13,18(14,15)5(7,8)9)19(16,17)6(10,11)12/h13H,2-3H2,1H3
InChIKeyMRCCORNUQNQVID-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
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azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
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1,1-dibromo-1-(tribromomethylsulfonyl)butane
CID 23556576
3,3-difluorohexan-2-one;ethane
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3-fluoro-3-methylhexan-2-one
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tricosane;trifluoromethanesulfonic acid
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1-(1,1-difluoropropylsulfonyl)-1,1-difluoropropane
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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)butan-1-ol?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)butan-1-ol (CID 21467863) is 1,1-bis(trifluoromethylsulfonyl)butan-1-ol.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)butan-1-ol?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)butan-1-ol is CCCC(O)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)butan-1-ol?
The InChIKey is MRCCORNUQNQVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O5S2/c1-2-3-4(13,18(14,15)5(7,8)9)19(16,17)6(10,11)12/h13H,2-3H2,1H3.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)butan-1-ol?
1,1-bis(trifluoromethylsulfonyl)butan-1-ol has a molecular weight of 338.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)butan-1-ol is sourced from PubChem (CID 21467863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).