1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid

C8HF21O3S2 — CID 139596679

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C8HF21O3S2/c9-1(10,3(13,14)5(17,18)7(21,22)33(30,31)32)2(11,12)4(15,16)6(19,20)8(23,24)34(25,26,27,28)29/h(H,30,31,32)
InChIKeyPTFLVXXNVSLTOC-UHFFFAOYSA-N
MW608.18 g/mol
LogP7.17
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid (PubChem CID 139596679) has the molecular formula C8HF21O3S2 and a molecular weight of 608.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid
PubChem CID139596679
Molecular FormulaC8HF21O3S2
Molecular Weight608.18 g/mol
Exact Mass607.90
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F
InChIInChI=1S/C8HF21O3S2/c9-1(10,3(13,14)5(17,18)7(21,22)33(30,31)32)2(11,12)4(15,16)6(19,20)8(23,24)34(25,26,27,28)29/h(H,30,31,32)
InChIKeyPTFLVXXNVSLTOC-UHFFFAOYSA-N
XLogP7.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.18
LogP ≤ 57.17
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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid (CID 139596679) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-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)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid?
The InChIKey is PTFLVXXNVSLTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF21O3S2/c9-1(10,3(13,14)5(17,18)7(21,22)33(30,31)32)2(11,12)4(15,16)6(19,20)8(23,24)34(25,26,27,28)29/h(H,30,31,32).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid has a molecular weight of 608.18 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-λ6-sulfanyl)octane-1-sulfonic acid is sourced from PubChem (CID 139596679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).