1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid

C8H11F7O3S — CID 87182098

IUPAC1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)C(F)C(F)C(F)C(F)CCF
InChIInChI=1S/C8H11F7O3S/c9-2-1-3(10)4(11)5(12)6(13)7(14)8(15)19(16,17)18/h3-8H,1-2H2,(H,16,17,18)
InChIKeyAHGKMPDBWVRPQD-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.22
Rot. Bonds8

About 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid

1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid (PubChem CID 87182098) has the molecular formula C8H11F7O3S and a molecular weight of 320.23 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
PubChem CID87182098
Molecular FormulaC8H11F7O3S
Molecular Weight320.23 g/mol
Exact Mass320.03
IUPAC Name1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)C(F)C(F)C(F)C(F)CCF
InChIInChI=1S/C8H11F7O3S/c9-2-1-3(10)4(11)5(12)6(13)7(14)8(15)19(16,17)18/h3-8H,1-2H2,(H,16,17,18)
InChIKeyAHGKMPDBWVRPQD-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid
CID 175529274
1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid
CID 175187985
1,2,8-trifluorooctane-1-sulfonic acid
CID 87485264
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175528961
1,3,4,5,6,7,8,9,10,12-decafluorododec-1-ene
CID 173057318
2,4,5,6,8-pentafluorooctan-3-one
CID 175417573
2,3,4,5,6,7,10-heptafluorodecane-1,1-diol
CID 166745165
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonic acid
CID 134206425
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid?
The IUPAC name of 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid (CID 87182098) is 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid.
What is the SMILES notation for 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid?
The canonical SMILES for 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid is O=S(=O)(O)C(F)C(F)C(F)C(F)C(F)C(F)CCF.
What is the InChIKey of 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid?
The InChIKey is AHGKMPDBWVRPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F7O3S/c9-2-1-3(10)4(11)5(12)6(13)7(14)8(15)19(16,17)18/h3-8H,1-2H2,(H,16,17,18).
What are the key properties of 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid?
1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid has a molecular weight of 320.23 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid is sourced from PubChem (CID 87182098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).