4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C4H5F3NO4S2- — CID 59450404

IUPAC4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCC(C(F)(F)F)S(=O)(=O)[N-]1
InChIInChI=1S/C4H5F3NO4S2/c5-4(6,7)3-1-2-13(9,10)8-14(3,11)12/h3H,1-2H2/q-1
InChIKeyJNZRRJIRWKDFKD-UHFFFAOYSA-N
MW252.21 g/mol
LogP0.35
Rot. Bonds

About 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 59450404) has the molecular formula C4H5F3NO4S2- and a molecular weight of 252.21 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID59450404
Molecular FormulaC4H5F3NO4S2-
Molecular Weight252.21 g/mol
Exact Mass251.96
IUPAC Name4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCC(C(F)(F)F)S(=O)(=O)[N-]1
InChIInChI=1S/C4H5F3NO4S2/c5-4(6,7)3-1-2-13(9,10)8-14(3,11)12/h3H,1-2H2/q-1
InChIKeyJNZRRJIRWKDFKD-UHFFFAOYSA-N
XLogP0.35
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 59450404) is 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is O=S1(=O)CCC(C(F)(F)F)S(=O)(=O)[N-]1.
What is the InChIKey of 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is JNZRRJIRWKDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3NO4S2/c5-4(6,7)3-1-2-13(9,10)8-14(3,11)12/h3H,1-2H2/q-1.
What are the key properties of 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 252.21 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 59450404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).