4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol

C6H11F3O5S2 — CID 58195728

IUPAC4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
SMILESCC(O)CC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O5S2/c1-4(10)3-5(15(2,11)12)16(13,14)6(7,8)9/h4-5,10H,3H2,1-2H3
InChIKeyXFOBEHGLOLOTIG-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.06
Rot. Bonds4

About 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol

4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 58195728) has the molecular formula C6H11F3O5S2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
PubChem CID58195728
Molecular FormulaC6H11F3O5S2
Molecular Weight284.28 g/mol
Exact Mass284.00
IUPAC Name4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol
SMILESCC(O)CC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O5S2/c1-4(10)3-5(15(2,11)12)16(13,14)6(7,8)9/h4-5,10H,3H2,1-2H3
InChIKeyXFOBEHGLOLOTIG-UHFFFAOYSA-N
XLogP0.06
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol?
The IUPAC name of 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol (CID 58195728) is 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol.
What is the SMILES notation for 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol?
The canonical SMILES for 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol is CC(O)CC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol?
The InChIKey is XFOBEHGLOLOTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O5S2/c1-4(10)3-5(15(2,11)12)16(13,14)6(7,8)9/h4-5,10H,3H2,1-2H3.
What are the key properties of 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol?
4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol has a molecular weight of 284.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-4-(trifluoromethylsulfonyl)butan-2-ol is sourced from PubChem (CID 58195728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).