1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid

C7H4F12O5S2 — CID 142972351

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid
SMILESCOS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H4F12O5S2/c1-24-25(20)6(16,17)4(12,13)2(8,9)3(10,11)5(14,15)7(18,19)26(21,22)23/h1H3,(H,21,22,23)
InChIKeyRKJSFRBCENYAKE-UHFFFAOYSA-N
MW460.21 g/mol
LogP2.91
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid (PubChem CID 142972351) has the molecular formula C7H4F12O5S2 and a molecular weight of 460.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid
PubChem CID142972351
Molecular FormulaC7H4F12O5S2
Molecular Weight460.21 g/mol
Exact Mass459.93
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid
SMILESCOS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H4F12O5S2/c1-24-25(20)6(16,17)4(12,13)2(8,9)3(10,11)5(14,15)7(18,19)26(21,22)23/h1H3,(H,21,22,23)
InChIKeyRKJSFRBCENYAKE-UHFFFAOYSA-N
XLogP2.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid (CID 142972351) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid is COS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid?
The InChIKey is RKJSFRBCENYAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O5S2/c1-24-25(20)6(16,17)4(12,13)2(8,9)3(10,11)5(14,15)7(18,19)26(21,22)23/h1H3,(H,21,22,23).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid has a molecular weight of 460.21 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-methoxysulfinylhexane-1-sulfonic acid is sourced from PubChem (CID 142972351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).