2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C11HClF22O4S — CID 162679398

IUPAC2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-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)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11HClF22O4S/c12-8(27,28)6(23,24)4(19,20)2(15,16)1(13,14)3(17,18)5(21,22)7(25,26)9(29,30)38-10(31,32)11(33,34)39(35,36)37/h(H,35,36,37)
InChIKeyKARWVAKOXGORNB-UHFFFAOYSA-N
MW682.60 g/mol
LogP6.95
Rot. Bonds12

About 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 162679398) has the molecular formula C11HClF22O4S and a molecular weight of 682.60 g/mol. Its IUPAC name is 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID162679398
Molecular FormulaC11HClF22O4S
Molecular Weight682.60 g/mol
Exact Mass681.89
IUPAC Name2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-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)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C11HClF22O4S/c12-8(27,28)6(23,24)4(19,20)2(15,16)1(13,14)3(17,18)5(21,22)7(25,26)9(29,30)38-10(31,32)11(33,34)39(35,36)37/h(H,35,36,37)
InChIKeyKARWVAKOXGORNB-UHFFFAOYSA-N
XLogP6.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 56.95
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'}

Analyze 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 162679398) is 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-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)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is KARWVAKOXGORNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HClF22O4S/c12-8(27,28)6(23,24)4(19,20)2(15,16)1(13,14)3(17,18)5(21,22)7(25,26)9(29,30)38-10(31,32)11(33,34)39(35,36)37/h(H,35,36,37).
What are the key properties of 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 682.60 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 162679398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).