1,7,7,7-tetrafluoroheptane-1-sulfonic acid

C7H12F4O3S — CID 141491980

IUPAC1,7,7,7-tetrafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)CCCCCC(F)(F)F
InChIInChI=1S/C7H12F4O3S/c8-6(15(12,13)14)4-2-1-3-5-7(9,10)11/h6H,1-5H2,(H,12,13,14)
InChIKeyLUSSBCSTTGFAJV-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.68
Rot. Bonds6

About 1,7,7,7-tetrafluoroheptane-1-sulfonic acid

1,7,7,7-tetrafluoroheptane-1-sulfonic acid (PubChem CID 141491980) has the molecular formula C7H12F4O3S and a molecular weight of 252.23 g/mol. Its IUPAC name is 1,7,7,7-tetrafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name1,7,7,7-tetrafluoroheptane-1-sulfonic acid
PubChem CID141491980
Molecular FormulaC7H12F4O3S
Molecular Weight252.23 g/mol
Exact Mass252.04
IUPAC Name1,7,7,7-tetrafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)CCCCCC(F)(F)F
InChIInChI=1S/C7H12F4O3S/c8-6(15(12,13)14)4-2-1-3-5-7(9,10)11/h6H,1-5H2,(H,12,13,14)
InChIKeyLUSSBCSTTGFAJV-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.68
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

pyridine;1,11,11,11-tetrafluoroundecane-1-sulfonic acid
CID 171923015
potassium 1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141491902
1,1,1,11,11,11-hexafluoroundecane-3-sulfonic acid
CID 151666886
dimethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141492118
dimethylazanium;1,10,10,10-tetrafluorodecane-1-sulfonate
CID 141492373
azanium 1,5,5,5-tetrafluoropentane-1-sulfonate
CID 141492353
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141492364
tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate
CID 141492644
tetraethylazanium;1,10,10,10-tetrafluorodecane-1-sulfonate
CID 141491935
1,1,8,8,8-pentafluorooctane-1-sulfonic acid
CID 141491851
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344

Frequently Asked Questions

What is the IUPAC name of 1,7,7,7-tetrafluoroheptane-1-sulfonic acid?
The IUPAC name of 1,7,7,7-tetrafluoroheptane-1-sulfonic acid (CID 141491980) is 1,7,7,7-tetrafluoroheptane-1-sulfonic acid.
What is the SMILES notation for 1,7,7,7-tetrafluoroheptane-1-sulfonic acid?
The canonical SMILES for 1,7,7,7-tetrafluoroheptane-1-sulfonic acid is O=S(=O)(O)C(F)CCCCCC(F)(F)F.
What is the InChIKey of 1,7,7,7-tetrafluoroheptane-1-sulfonic acid?
The InChIKey is LUSSBCSTTGFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4O3S/c8-6(15(12,13)14)4-2-1-3-5-7(9,10)11/h6H,1-5H2,(H,12,13,14).
What are the key properties of 1,7,7,7-tetrafluoroheptane-1-sulfonic acid?
1,7,7,7-tetrafluoroheptane-1-sulfonic acid has a molecular weight of 252.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7,7-tetrafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 141491980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).