1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid

C6HF12NO4S — CID 11080243

IUPAC1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C6HF12NO4S/c7-1(8)4(13,14)23-5(15,16)2(9,10)19(1)3(11,12)6(17,18)24(20,21)22/h(H,20,21,22)
InChIKeyCBUZQNIBXRXVOQ-UHFFFAOYSA-N
MW411.12 g/mol
LogP2.76
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid (PubChem CID 11080243) has the molecular formula C6HF12NO4S and a molecular weight of 411.12 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid
PubChem CID11080243
Molecular FormulaC6HF12NO4S
Molecular Weight411.12 g/mol
Exact Mass410.94
IUPAC Name1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C6HF12NO4S/c7-1(8)4(13,14)23-5(15,16)2(9,10)19(1)3(11,12)6(17,18)24(20,21)22/h(H,20,21,22)
InChIKeyCBUZQNIBXRXVOQ-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid (CID 11080243) is 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid?
The InChIKey is CBUZQNIBXRXVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF12NO4S/c7-1(8)4(13,14)23-5(15,16)2(9,10)19(1)3(11,12)6(17,18)24(20,21)22/h(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid has a molecular weight of 411.12 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethanesulfonic acid is sourced from PubChem (CID 11080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).