1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid

C12H16F8O8S2 — CID 89281069

IUPAC1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C12H16F8O8S2/c13-9(14,11(17,18)29(21,22)23)27-5-7-1-2-8(4-3-7)6-28-10(15,16)12(19,20)30(24,25)26/h7-8H,1-6H2,(H,21,22,23)(H,24,25,26)
InChIKeyDYLDRWRLMZPFPO-UHFFFAOYSA-N
MW504.37 g/mol
LogP2.97
Rot. Bonds10

About 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid (PubChem CID 89281069) has the molecular formula C12H16F8O8S2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid
PubChem CID89281069
Molecular FormulaC12H16F8O8S2
Molecular Weight504.37 g/mol
Exact Mass504.02
IUPAC Name1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C12H16F8O8S2/c13-9(14,11(17,18)29(21,22)23)27-5-7-1-2-8(4-3-7)6-28-10(15,16)12(19,20)30(24,25)26/h7-8H,1-6H2,(H,21,22,23)(H,24,25,26)
InChIKeyDYLDRWRLMZPFPO-UHFFFAOYSA-N
XLogP2.97
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic 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 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid (CID 89281069) is 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCC1CCC(COC(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid?
The InChIKey is DYLDRWRLMZPFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O8S2/c13-9(14,11(17,18)29(21,22)23)27-5-7-1-2-8(4-3-7)6-28-10(15,16)12(19,20)30(24,25)26/h7-8H,1-6H2,(H,21,22,23)(H,24,25,26).
What are the key properties of 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid has a molecular weight of 504.37 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[[4-[(1,1,2,2-tetrafluoro-2-sulfoethoxy)methyl]cyclohexyl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 89281069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).