1,2,8-trifluorooctane-1-sulfonic acid

C8H15F3O3S — CID 87485264

IUPAC1,2,8-trifluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)CCCCCCF
InChIInChI=1S/C8H15F3O3S/c9-6-4-2-1-3-5-7(10)8(11)15(12,13)14/h7-8H,1-6H2,(H,12,13,14)
InChIKeyOAOAXRQYXKLDLO-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.43
Rot. Bonds8

About 1,2,8-trifluorooctane-1-sulfonic acid

1,2,8-trifluorooctane-1-sulfonic acid (PubChem CID 87485264) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is 1,2,8-trifluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,8-trifluorooctane-1-sulfonic acid
PubChem CID87485264
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Name1,2,8-trifluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)CCCCCCF
InChIInChI=1S/C8H15F3O3S/c9-6-4-2-1-3-5-7(10)8(11)15(12,13)14/h7-8H,1-6H2,(H,12,13,14)
InChIKeyOAOAXRQYXKLDLO-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,11-trifluoroundecane-1-sulfonic acid
CID 134206558
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
azane;1,10,11-trifluorodotriacontane-12-sulfonic acid
CID 175161770
lithium 2,3,10-trifluorodecane-1-sulfonate
CID 134207596
prop-2-en-1-amine;2,3,11-trifluoroundecane-1-sulfonic acid
CID 175164569
1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
CID 87182098
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
1,2,3,4,9-pentafluorononan-1-ol
CID 166745168
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
1,2,3,4,5,10-hexafluorodecan-1-ol
CID 166745270

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluorooctane-1-sulfonic acid?
The IUPAC name of 1,2,8-trifluorooctane-1-sulfonic acid (CID 87485264) is 1,2,8-trifluorooctane-1-sulfonic acid.
What is the SMILES notation for 1,2,8-trifluorooctane-1-sulfonic acid?
The canonical SMILES for 1,2,8-trifluorooctane-1-sulfonic acid is O=S(=O)(O)C(F)C(F)CCCCCCF.
What is the InChIKey of 1,2,8-trifluorooctane-1-sulfonic acid?
The InChIKey is OAOAXRQYXKLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c9-6-4-2-1-3-5-7(10)8(11)15(12,13)14/h7-8H,1-6H2,(H,12,13,14).
What are the key properties of 1,2,8-trifluorooctane-1-sulfonic acid?
1,2,8-trifluorooctane-1-sulfonic acid has a molecular weight of 248.27 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluorooctane-1-sulfonic acid is sourced from PubChem (CID 87485264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).