3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid

C12H5F21O4S — CID 163324020

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F21O4S/c13-3(14,1-2(34)38(35,36)37)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2,34H,1H2,(H,35,36,37)
InChIKeyVZRLLSHWSAZVCD-UHFFFAOYSA-N
MW644.19 g/mol
LogP5.86
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid (PubChem CID 163324020) has the molecular formula C12H5F21O4S and a molecular weight of 644.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid
PubChem CID163324020
Molecular FormulaC12H5F21O4S
Molecular Weight644.19 g/mol
Exact Mass643.96
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F21O4S/c13-3(14,1-2(34)38(35,36)37)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2,34H,1H2,(H,35,36,37)
InChIKeyVZRLLSHWSAZVCD-UHFFFAOYSA-N
XLogP5.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.19
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid (CID 163324020) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid is O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid?
The InChIKey is VZRLLSHWSAZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F21O4S/c13-3(14,1-2(34)38(35,36)37)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2,34H,1H2,(H,35,36,37).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid has a molecular weight of 644.19 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluoro-1-hydroxydodecane-1-sulfonic acid is sourced from PubChem (CID 163324020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).