4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide

C4F8NO2S2- — CID 59637732

IUPAC4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide
SMILESO=S1[N-]S(=O)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C4F8NO2S2/c5-1(6)2(7,8)4(11,12)17(15)13-16(14)3(1,9)10/q-1
InChIKeyFLUSGAXEAUTXSN-UHFFFAOYSA-N
MW310.17 g/mol
LogP2.16
Rot. Bonds

About 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide

4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide (PubChem CID 59637732) has the molecular formula C4F8NO2S2- and a molecular weight of 310.17 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide
PubChem CID59637732
Molecular FormulaC4F8NO2S2-
Molecular Weight310.17 g/mol
Exact Mass309.92
IUPAC Name4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide
SMILESO=S1[N-]S(=O)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C4F8NO2S2/c5-1(6)2(7,8)4(11,12)17(15)13-16(14)3(1,9)10/q-1
InChIKeyFLUSGAXEAUTXSN-UHFFFAOYSA-N
XLogP2.16
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 52.16
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

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CID 87925261
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-triacontafluorocyclopentadecane
CID 162355786
1-chloro-1,2,2,3,3-pentafluorocyclopropane
CID 23233207
hexafluoro-λ6-sulfane;1,1,2,2,3,3,4,4-octafluorocyclobutane
CID 174484392
(1S,3S,5S,6S)-1,2,2,3,4,4,5,6,7,7-decafluorotricyclo[3.2.0.03,6]heptane
CID 10446006
1,1-difluoro-2,2,3,3-tetramethylcyclopropane
CID 576606
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)sulfonylcyclohexane
CID 87156298
1,1,2,2,3,3,4,5,5,6-decafluorocyclohexane
CID 23233742
2,2,3,3,4,4,5,5,6,6-decafluoro-1-methylpiperidine
CID 12597073
1,1,2,2,3,3,4,4,5-nonafluoro-5-nitrosocyclopentane
CID 13383161
2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)acetic acid
CID 23370839

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide?
The IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide (CID 59637732) is 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide.
What is the SMILES notation for 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide?
The canonical SMILES for 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide is O=S1[N-]S(=O)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide?
The InChIKey is FLUSGAXEAUTXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F8NO2S2/c5-1(6)2(7,8)4(11,12)17(15)13-16(14)3(1,9)10/q-1.
What are the key properties of 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide?
4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide has a molecular weight of 310.17 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7-octafluoro-1λ4,3λ4-dithia-2-azanidacycloheptane 1,3-dioxide is sourced from PubChem (CID 59637732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).