6,6,6-trifluoro-1-methylsulfonylhexan-2-ol

C7H13F3O3S — CID 115828398

IUPAC6,6,6-trifluoro-1-methylsulfonylhexan-2-ol
SMILESCS(=O)(=O)CC(O)CCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-14(12,13)5-6(11)3-2-4-7(8,9)10/h6,11H,2-5H2,1H3
InChIKeySMPMHOYBXOVWMD-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.12
Rot. Bonds5

About 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol

6,6,6-trifluoro-1-methylsulfonylhexan-2-ol (PubChem CID 115828398) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-1-methylsulfonylhexan-2-ol
PubChem CID115828398
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name6,6,6-trifluoro-1-methylsulfonylhexan-2-ol
SMILESCS(=O)(=O)CC(O)CCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-14(12,13)5-6(11)3-2-4-7(8,9)10/h6,11H,2-5H2,1H3
InChIKeySMPMHOYBXOVWMD-UHFFFAOYSA-N
XLogP1.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol (CID 115828398) is 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol is CS(=O)(=O)CC(O)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol?
The InChIKey is SMPMHOYBXOVWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-14(12,13)5-6(11)3-2-4-7(8,9)10/h6,11H,2-5H2,1H3.
What are the key properties of 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol?
6,6,6-trifluoro-1-methylsulfonylhexan-2-ol has a molecular weight of 234.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-methylsulfonylhexan-2-ol is sourced from PubChem (CID 115828398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).