7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid

C9H14F6O3S — CID 142684707

IUPAC7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
SMILESCC(CCCCCS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3S/c1-7(8(10,11)12,9(13,14)15)5-3-2-4-6-19(16,17)18/h2-6H2,1H3,(H,16,17,18)
InChIKeyXEDLLYHHPBUEAJ-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.57
Rot. Bonds6

About 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid

7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid (PubChem CID 142684707) has the molecular formula C9H14F6O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
PubChem CID142684707
Molecular FormulaC9H14F6O3S
Molecular Weight316.26 g/mol
Exact Mass316.06
IUPAC Name7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
SMILESCC(CCCCCS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3S/c1-7(8(10,11)12,9(13,14)15)5-3-2-4-6-19(16,17)18/h2-6H2,1H3,(H,16,17,18)
InChIKeyXEDLLYHHPBUEAJ-UHFFFAOYSA-N
XLogP3.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
azane;7,7,7-trifluoroheptane-1-sulfonic acid
CID 171928985
azane;9,9,9-trifluorononane-1-sulfonic acid
CID 171929032
octane-1,8-disulfonic acid
CID 18172926
pentane-1,5-disulfonic acid;hydrate
CID 133062445
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
5-ethoxy-5-methylhexane-1-sulfonic acid
CID 139351532
12-fluorododecane-1-sulfonic acid
CID 122480998
decane-1-sulfonic acid
CID 157391186
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid?
The IUPAC name of 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid (CID 142684707) is 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid.
What is the SMILES notation for 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid?
The canonical SMILES for 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid is CC(CCCCCS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid?
The InChIKey is XEDLLYHHPBUEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3S/c1-7(8(10,11)12,9(13,14)15)5-3-2-4-6-19(16,17)18/h2-6H2,1H3,(H,16,17,18).
What are the key properties of 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid?
7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid has a molecular weight of 316.26 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid is sourced from PubChem (CID 142684707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).