7,7,7-trifluoroheptane-1-sulfonic acid

C7H13F3O3S — CID 134206344

IUPAC7,7,7-trifluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c8-7(9,10)5-3-1-2-4-6-14(11,12)13/h1-6H2,(H,11,12,13)
InChIKeyHZENHKGTGQGZLO-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.39
Rot. Bonds6

About 7,7,7-trifluoroheptane-1-sulfonic acid

7,7,7-trifluoroheptane-1-sulfonic acid (PubChem CID 134206344) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 7,7,7-trifluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name7,7,7-trifluoroheptane-1-sulfonic acid
PubChem CID134206344
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name7,7,7-trifluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c8-7(9,10)5-3-1-2-4-6-14(11,12)13/h1-6H2,(H,11,12,13)
InChIKeyHZENHKGTGQGZLO-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.39
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'}

Analyze 7,7,7-trifluoroheptane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;7,7,7-trifluoroheptane-1-sulfonic acid
CID 171928985
azane;9,9,9-trifluorononane-1-sulfonic acid
CID 171929032
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138
octane-1,8-disulfonic acid
CID 18172926
7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
CID 142684707
1,1,8,8,8-pentafluorooctane-1-sulfonic acid
CID 141491851
pentane-1,5-disulfonic acid;hydrate
CID 133062445
(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid
CID 162621565
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
12-fluorododecane-1-sulfonic acid
CID 122480998

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoroheptane-1-sulfonic acid?
The IUPAC name of 7,7,7-trifluoroheptane-1-sulfonic acid (CID 134206344) is 7,7,7-trifluoroheptane-1-sulfonic acid.
What is the SMILES notation for 7,7,7-trifluoroheptane-1-sulfonic acid?
The canonical SMILES for 7,7,7-trifluoroheptane-1-sulfonic acid is O=S(=O)(O)CCCCCCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoroheptane-1-sulfonic acid?
The InChIKey is HZENHKGTGQGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c8-7(9,10)5-3-1-2-4-6-14(11,12)13/h1-6H2,(H,11,12,13).
What are the key properties of 7,7,7-trifluoroheptane-1-sulfonic acid?
7,7,7-trifluoroheptane-1-sulfonic acid has a molecular weight of 234.24 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptane-1-sulfonic acid is sourced from PubChem (CID 134206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).