4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C4H3F5NO4S2- — CID 58341495

IUPAC4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCC1(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S1(=O)=O
InChIInChI=1S/C4H3F5NO4S2/c1-2(5)3(6,7)4(8,9)16(13,14)10-15(2,11)12/h1H3/q-1
InChIKeyUZLFNEOGWXZPND-UHFFFAOYSA-N
MW288.20 g/mol
LogP0.95
Rot. Bonds

About 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 58341495) has the molecular formula C4H3F5NO4S2- and a molecular weight of 288.20 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID58341495
Molecular FormulaC4H3F5NO4S2-
Molecular Weight288.20 g/mol
Exact Mass287.94
IUPAC Name4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCC1(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S1(=O)=O
InChIInChI=1S/C4H3F5NO4S2/c1-2(5)3(6,7)4(8,9)16(13,14)10-15(2,11)12/h1H3/q-1
InChIKeyUZLFNEOGWXZPND-UHFFFAOYSA-N
XLogP0.95
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 58341495) is 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC1(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S1(=O)=O.
What is the InChIKey of 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is UZLFNEOGWXZPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F5NO4S2/c1-2(5)3(6,7)4(8,9)16(13,14)10-15(2,11)12/h1H3/q-1.
What are the key properties of 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 288.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluoro-6-methyl-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58341495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).