4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide

C3H2F6NO4S2+ — CID 174728763

IUPAC4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide
SMILESO=S1(=O)S[N+](O)(O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C3H2F6NO4S2/c4-1(5)2(6,7)10(11,12)15-16(13,14)3(1,8)9/h11-12H/q+1
InChIKeySYIYLVYNRTYVKF-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.39
Rot. Bonds

About 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide

4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide (PubChem CID 174728763) has the molecular formula C3H2F6NO4S2+ and a molecular weight of 294.17 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide
PubChem CID174728763
Molecular FormulaC3H2F6NO4S2+
Molecular Weight294.17 g/mol
Exact Mass293.93
IUPAC Name4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide
SMILESO=S1(=O)S[N+](O)(O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C3H2F6NO4S2/c4-1(5)2(6,7)10(11,12)15-16(13,14)3(1,8)9/h11-12H/q+1
InChIKeySYIYLVYNRTYVKF-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,6,10,10-tetrafluoro-4,4-dihydroxy-1,5,7,9,2,4-tetraoxadithiecane 2,2-dioxide
CID 58781638
3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 20749597
3,3,4,4,5,5,6,6,7,7-decafluoro-1,2,8-oxadithiocane 2,2,8,8-tetraoxide
CID 54080609
2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide
CID 23234533
4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide
CID 58997839
2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1,1-dicarbonyl fluoride
CID 88638074
lithium 4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclopentane 1,1,3,3-tetraoxide
CID 14123337
4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58341496
3,3,4,4,5-pentafluoro-5-methyl-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 163546247
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
hexafluoro-λ6-sulfane;1,1,2,2,3,3,4,4-octafluorocyclobutane
CID 174484392
4,4,5,5-tetrafluoro-2-(trifluoromethylsulfonyl)-1,3-dithiolane 1,1,3,3-tetraoxide
CID 22095324

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide (CID 174728763) is 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide is O=S1(=O)S[N+](O)(O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide?
The InChIKey is SYIYLVYNRTYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6NO4S2/c4-1(5)2(6,7)10(11,12)15-16(13,14)3(1,8)9/h11-12H/q+1.
What are the key properties of 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide?
4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide has a molecular weight of 294.17 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-3,3-dihydroxydithiazinan-3-ium 1,1-dioxide is sourced from PubChem (CID 174728763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).