4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C3H2F4NO4S2- — CID 23593419

IUPAC4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C3H2F4NO4S2/c4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h1H2/q-1
InChIKeyBBSYQQAVRLREMF-UHFFFAOYSA-N
MW256.18 g/mol
LogP0.26
Rot. Bonds

About 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 23593419) has the molecular formula C3H2F4NO4S2- and a molecular weight of 256.18 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID23593419
Molecular FormulaC3H2F4NO4S2-
Molecular Weight256.18 g/mol
Exact Mass255.94
IUPAC Name4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C3H2F4NO4S2/c4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h1H2/q-1
InChIKeyBBSYQQAVRLREMF-UHFFFAOYSA-N
XLogP0.26
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6-Hexafluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6,2-dithiazinan-2-ide
CID 18684094
[S-(difluoromethyl)-N-(2,2,2-trifluoroethylsulfonyl)sulfonimidoyl] hypofluorite
CID 20705435
4,4,5,5-Tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 23593420
4,4,5,5-Tetrafluoro-2-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 57583623
4,4,5,5-Tetrafluoro-6-(trifluoromethyl)-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 57669246
4,4,5,5-Tetrafluoro-6-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 57669247
3,3,4,4-Tetrafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 58040761
4,4,5,5,6-Pentafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58220487
4,4,5,5,6-Pentafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58220488
4,4,5,5,6-Pentafluoro-6-methyl-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58341495
4,4,6,6-Tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 58481020
4,4,6,6-Tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58481021

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 23593419) is 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.
What is the InChIKey of 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is BBSYQQAVRLREMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F4NO4S2/c4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h1H2/q-1.
What are the key properties of 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 256.18 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 23593419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).