7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol

C9H17F3O3S — CID 116535792

IUPAC7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol
SMILESCC(O)(CCCC(F)(F)F)CCS(C)(=O)=O
InChIInChI=1S/C9H17F3O3S/c1-8(13,6-7-16(2,14)15)4-3-5-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyJJJTUJGUIMKABW-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.90
Rot. Bonds6

About 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol

7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol (PubChem CID 116535792) has the molecular formula C9H17F3O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol.

Molecular Properties

Compound Name7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol
PubChem CID116535792
Molecular FormulaC9H17F3O3S
Molecular Weight262.29 g/mol
Exact Mass262.09
IUPAC Name7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol
SMILESCC(O)(CCCC(F)(F)F)CCS(C)(=O)=O
InChIInChI=1S/C9H17F3O3S/c1-8(13,6-7-16(2,14)15)4-3-5-9(10,11)12/h13H,3-7H2,1-2H3
InChIKeyJJJTUJGUIMKABW-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol?
The IUPAC name of 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol (CID 116535792) is 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol.
What is the SMILES notation for 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol?
The canonical SMILES for 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol is CC(O)(CCCC(F)(F)F)CCS(C)(=O)=O.
What is the InChIKey of 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol?
The InChIKey is JJJTUJGUIMKABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S/c1-8(13,6-7-16(2,14)15)4-3-5-9(10,11)12/h13H,3-7H2,1-2H3.
What are the key properties of 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol?
7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol has a molecular weight of 262.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3-methyl-1-methylsulfonylheptan-3-ol is sourced from PubChem (CID 116535792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).