5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide

C4H4F4NO2S- — CID 58040802

IUPAC5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide
SMILESO=S1(=O)[N-]CCC(F)(F)C1(F)F
InChIInChI=1S/C4H4F4NO2S/c5-3(6)1-2-9-12(10,11)4(3,7)8/h1-2H2/q-1
InChIKeyQVMVVROGKJAPCR-UHFFFAOYSA-N
MW206.14 g/mol
LogP1.32
Rot. Bonds

About 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide

5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide (PubChem CID 58040802) has the molecular formula C4H4F4NO2S- and a molecular weight of 206.14 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide.

Molecular Properties

Compound Name5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide
PubChem CID58040802
Molecular FormulaC4H4F4NO2S-
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide
SMILESO=S1(=O)[N-]CCC(F)(F)C1(F)F
InChIInChI=1S/C4H4F4NO2S/c5-3(6)1-2-9-12(10,11)4(3,7)8/h1-2H2/q-1
InChIKeyQVMVVROGKJAPCR-UHFFFAOYSA-N
XLogP1.32
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium 4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclopentane 1,1,3,3-tetraoxide
CID 14123337
2,2,3,3,5,5-hexafluorothiolane 1,1-dioxide
CID 87128473
bis(2,2-difluoro-1-methylcyclopropyl)methanone
CID 19098833
2,2,3-trifluoro-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 87128772
4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide
CID 159014114
4,4-difluoro-8λ6-thia-1-azaspiro[4.5]decane 8,8-dioxide
CID 115034951
2,2,3,4,5,5-hexafluorothiophene 1,1-dioxide
CID 89312231
4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
CID 134896403
3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 20749597
(4-fluoro-1,1-dioxothian-4-yl)methanol
CID 126845686
3,3-difluoro-1-methylpiperidine-4,4-diol
CID 169410012
4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine
CID 105441489

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide?
The IUPAC name of 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide (CID 58040802) is 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide.
What is the SMILES notation for 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide?
The canonical SMILES for 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide is O=S1(=O)[N-]CCC(F)(F)C1(F)F.
What is the InChIKey of 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide?
The InChIKey is QVMVVROGKJAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F4NO2S/c5-3(6)1-2-9-12(10,11)4(3,7)8/h1-2H2/q-1.
What are the key properties of 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide?
5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide has a molecular weight of 206.14 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoro-1λ6-thia-2-azanidacyclohexane 1,1-dioxide is sourced from PubChem (CID 58040802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).