2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C9HClF18O4S — CID 139594395

IUPAC2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)
InChIKeyBPKLDJPVABGUPE-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.68
Rot. Bonds10

About 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 139594395) has the molecular formula C9HClF18O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID139594395
Molecular FormulaC9HClF18O4S
Molecular Weight582.59 g/mol
Exact Mass581.90
IUPAC Name2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31)
InChIKeyBPKLDJPVABGUPE-UHFFFAOYSA-N
XLogP5.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 139594395) is 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is BPKLDJPVABGUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HClF18O4S/c10-6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)32-8(25,26)9(27,28)33(29,30)31/h(H,29,30,31).
What are the key properties of 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 582.59 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 139594395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).