1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid

C9H11F6NO5S2 — CID 123274679

IUPAC1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid
SMILESO=CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)O)CC1
InChIInChI=1S/C9H11F6NO5S2/c10-7(11,8(12,13)22(18)19)9(14,15)23(20,21)16-3-1-6(5-17)2-4-16/h5-6H,1-4H2,(H,18,19)
InChIKeyPOFUCJXOHYEBSD-UHFFFAOYSA-N
MW391.31 g/mol
LogP1.27
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid

1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid (PubChem CID 123274679) has the molecular formula C9H11F6NO5S2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid
PubChem CID123274679
Molecular FormulaC9H11F6NO5S2
Molecular Weight391.31 g/mol
Exact Mass391.00
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid
SMILESO=CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)O)CC1
InChIInChI=1S/C9H11F6NO5S2/c10-7(11,8(12,13)22(18)19)9(14,15)23(20,21)16-3-1-6(5-17)2-4-16/h5-6H,1-4H2,(H,18,19)
InChIKeyPOFUCJXOHYEBSD-UHFFFAOYSA-N
XLogP1.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid (CID 123274679) is 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid is O=CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)O)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid?
The InChIKey is POFUCJXOHYEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO5S2/c10-7(11,8(12,13)22(18)19)9(14,15)23(20,21)16-3-1-6(5-17)2-4-16/h5-6H,1-4H2,(H,18,19).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid?
1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid has a molecular weight of 391.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(4-formylpiperidin-1-yl)sulfonylpropane-1-sulfinic acid is sourced from PubChem (CID 123274679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).