1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid

C7H2F14O3S — CID 139597043

IUPAC1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C7H2F14O3S/c8-1(3(11,12)13)2(9,10)4(14,15)5(16,17)6(18,19)7(20,21)25(22,23)24/h1H,(H,22,23,24)
InChIKeySDHHTNKPXBIUHM-UHFFFAOYSA-N
MW432.13 g/mol
LogP3.91
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid (PubChem CID 139597043) has the molecular formula C7H2F14O3S and a molecular weight of 432.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid
PubChem CID139597043
Molecular FormulaC7H2F14O3S
Molecular Weight432.13 g/mol
Exact Mass431.95
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C7H2F14O3S/c8-1(3(11,12)13)2(9,10)4(14,15)5(16,17)6(18,19)7(20,21)25(22,23)24/h1H,(H,22,23,24)
InChIKeySDHHTNKPXBIUHM-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Perfluorooctanesulfonic acid
CID 74483
Perfluorohexanesulfonic Acid
CID 67734
4:2 Fluorotelomer sulfonic acid
CID 20734543
Perfluorodecanesulfonic acid
CID 67636
Perfluoroheptanesulfonic acid
CID 67820
Perfluorononanesulfonic acid
CID 86998
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-octanesulfonic acid
CID 19027325
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
Perfluorododecanesulfonic acid
CID 3018866
Perfluorotridecanesulfonic acid
CID 21964789
Perfluoroundecanesulfonic acid
CID 22141518
Pfsa-H; C4H2F8O3S
CID 59736185

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid (CID 139597043) is 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid?
The InChIKey is SDHHTNKPXBIUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F14O3S/c8-1(3(11,12)13)2(9,10)4(14,15)5(16,17)6(18,19)7(20,21)25(22,23)24/h1H,(H,22,23,24).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid has a molecular weight of 432.13 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 139597043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).