(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid

C8HF15O3S — CID 162420438

IUPAC(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O3S/c9-1(2(10)4(13,14)27(24,25)26)3(11,12)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25,26)/b2-1+
InChIKeyPLWNOVANXVJJDA-OWOJBTEDSA-N
MW462.13 g/mol
LogP4.72
Rot. Bonds6

About (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid

(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid (PubChem CID 162420438) has the molecular formula C8HF15O3S and a molecular weight of 462.13 g/mol. Its IUPAC name is (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid
PubChem CID162420438
Molecular FormulaC8HF15O3S
Molecular Weight462.13 g/mol
Exact Mass461.94
IUPAC Name(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O3S/c9-1(2(10)4(13,14)27(24,25)26)3(11,12)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25,26)/b2-1+
InChIKeyPLWNOVANXVJJDA-OWOJBTEDSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.13
LogP ≤ 54.72
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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Related Compounds

(2E,4E)-1,1,2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadeca-2,4-diene-1-sulfonic acid
CID 163324709
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
(E)-1,1,2,2,3,3,4,5,6,6,7,7,8,8,8-pentadecafluorooct-4-ene-1-sulfonic acid
CID 139595815
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-1-oxodecane-1-sulfonic acid
CID 175390619
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
sodium perfluoroheptanesulfonate
CID 87558139
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-2-sulfonic acid
CID 87186932
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid?
The IUPAC name of (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid (CID 162420438) is (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid is O=S(=O)(O)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid?
The InChIKey is PLWNOVANXVJJDA-OWOJBTEDSA-N. The full InChI is InChI=1S/C8HF15O3S/c9-1(2(10)4(13,14)27(24,25)26)3(11,12)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25,26)/b2-1+.
What are the key properties of (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid?
(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid has a molecular weight of 462.13 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid is sourced from PubChem (CID 162420438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).