4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C3H3F4NO4S2 — CID 23593420

IUPAC4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)N1
InChIInChI=1S/C3H3F4NO4S2/c4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h8H,1H2
InChIKeyNQGQMWVMMGCBAT-UHFFFAOYSA-N
MW257.19 g/mol
LogP-0.52
Rot. Bonds

About 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide

4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 23593420) has the molecular formula C3H3F4NO4S2 and a molecular weight of 257.19 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID23593420
Molecular FormulaC3H3F4NO4S2
Molecular Weight257.19 g/mol
Exact Mass256.94
IUPAC Name4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)N1
InChIInChI=1S/C3H3F4NO4S2/c4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h8H,1H2
InChIKeyNQGQMWVMMGCBAT-UHFFFAOYSA-N
XLogP-0.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-Hexafluoropropane-1,3-disulfonimide
CID 11208600
4,4,5,5-Tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 23593419
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
4,4,6,6-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
4,4,5,5,6,6-Hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide
CID 58937627
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 59015593
4-Fluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 59326370

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 23593420) is 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide is O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)N1.
What is the InChIKey of 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is NQGQMWVMMGCBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F4NO4S2/c4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h8H,1H2.
What are the key properties of 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 257.19 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 23593420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).