1,1-bis(trifluoromethylsulfonyl)hexan-3-ol

C8H12F6O5S2 — CID 58195708

IUPAC1,1-bis(trifluoromethylsulfonyl)hexan-3-ol
SMILESCCCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-2-3-5(15)4-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h5-6,15H,2-4H2,1H3
InChIKeyDZRIRMCBDYVBQW-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.73
Rot. Bonds6

About 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol

1,1-bis(trifluoromethylsulfonyl)hexan-3-ol (PubChem CID 58195708) has the molecular formula C8H12F6O5S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfonyl)hexan-3-ol
PubChem CID58195708
Molecular FormulaC8H12F6O5S2
Molecular Weight366.30 g/mol
Exact Mass366.00
IUPAC Name1,1-bis(trifluoromethylsulfonyl)hexan-3-ol
SMILESCCCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O5S2/c1-2-3-5(15)4-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h5-6,15H,2-4H2,1H3
InChIKeyDZRIRMCBDYVBQW-UHFFFAOYSA-N
XLogP1.73
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-Bis(trifluoromethylsulfonyl)butan-1-ol
CID 54145718
1,1-Bis(trifluoromethylsulfonyl)pentan-3-ol
CID 58195625
4-Methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-ol
CID 58195628
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane
CID 58195652
2-Ethyl-4,4-bis(trifluoromethylsulfonyl)butan-1-ol
CID 58195689
5,5-Bis(trifluoromethylsulfonyl)pentan-1-ol
CID 58195699
4-Methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
CID 58195728
3-Hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt
CID 86652133
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexan-2-ylsulfonyl)propan-1-ol
CID 87558447
1-(4,4,5,5,5-Pentafluoropentan-2-ylsulfonyl)pentan-2-ol
CID 87892032
1-(4,4,5,5,5-Pentafluoropentylsulfonyl)heptan-4-ol
CID 88160742
1-Propoxy-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
CID 88530657

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol?
The IUPAC name of 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol (CID 58195708) is 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol?
The canonical SMILES for 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol is CCCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol?
The InChIKey is DZRIRMCBDYVBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O5S2/c1-2-3-5(15)4-6(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h5-6,15H,2-4H2,1H3.
What are the key properties of 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol?
1,1-bis(trifluoromethylsulfonyl)hexan-3-ol has a molecular weight of 366.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfonyl)hexan-3-ol is sourced from PubChem (CID 58195708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).