1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid

C6H2F12O3S — CID 139594766

IUPAC1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-1(3(10,11)12)2(8,9)4(13,14)5(15,16)6(17,18)22(19,20)21/h1H,(H,19,20,21)
InChIKeyDOWJLTPWPGXVFD-UHFFFAOYSA-N
MW382.12 g/mol
LogP3.27
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid (PubChem CID 139594766) has the molecular formula C6H2F12O3S and a molecular weight of 382.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid
PubChem CID139594766
Molecular FormulaC6H2F12O3S
Molecular Weight382.12 g/mol
Exact Mass381.95
IUPAC Name1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-1(3(10,11)12)2(8,9)4(13,14)5(15,16)6(17,18)22(19,20)21/h1H,(H,19,20,21)
InChIKeyDOWJLTPWPGXVFD-UHFFFAOYSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 53.27
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

Perfluorohexanesulfonic Acid
CID 67734
4:2 Fluorotelomer sulfonic acid
CID 20734543
Perfluoroheptanesulfonic acid
CID 67820
Perfluoropentanesulfonic acid
CID 75922
Tridecafluoro-1-hexanesulfinic acid
CID 10971025
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
1-Propanesulfonic acid, 1,1,2,3,3,3-hexafluoro-
CID 9794628
Pfsa-H; C4H2F8O3S
CID 59736185
9H-Perfluorodecanesulfonic acid
CID 139594539
7H-Perfluorooctanesulfonic acid
CID 139596859
6H-Perfluoroheptanesulfonic acid
CID 139597043
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid (CID 139594766) is 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
The InChIKey is DOWJLTPWPGXVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O3S/c7-1(3(10,11)12)2(8,9)4(13,14)5(15,16)6(17,18)22(19,20)21/h1H,(H,19,20,21).
What are the key properties of 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid has a molecular weight of 382.12 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,6,6,6-dodecafluorohexane-1-sulfonic acid is sourced from PubChem (CID 139594766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).