6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide

C16H13F4NO4S — CID 162584657

IUPAC6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide
SMILESCC1(C)C2=C(CC([N+](=O)[O-])C(C(F)(F)F)=C2)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C16H13F4NO4S/c1-15(2)9-4-3-8(17)5-13(9)26(24,25)14-7-12(21(22)23)10(6-11(14)15)16(18,19)20/h3-6,12H,7H2,1-2H3
InChIKeyAIJBRDFFCLIZJF-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.68
Rot. Bonds1

About 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide

6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide (PubChem CID 162584657) has the molecular formula C16H13F4NO4S and a molecular weight of 391.34 g/mol. Its IUPAC name is 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide.

Molecular Properties

Compound Name6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide
PubChem CID162584657
Molecular FormulaC16H13F4NO4S
Molecular Weight391.34 g/mol
Exact Mass391.05
IUPAC Name6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide
SMILESCC1(C)C2=C(CC([N+](=O)[O-])C(C(F)(F)F)=C2)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C16H13F4NO4S/c1-15(2)9-4-3-8(17)5-13(9)26(24,25)14-7-12(21(22)23)10(6-11(14)15)16(18,19)20/h3-6,12H,7H2,1-2H3
InChIKeyAIJBRDFFCLIZJF-UHFFFAOYSA-N
XLogP3.68
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide?
The IUPAC name of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide (CID 162584657) is 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide.
What is the SMILES notation for 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide?
The canonical SMILES for 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide is CC1(C)C2=C(CC([N+](=O)[O-])C(C(F)(F)F)=C2)S(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide?
The InChIKey is AIJBRDFFCLIZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO4S/c1-15(2)9-4-3-8(17)5-13(9)26(24,25)14-7-12(21(22)23)10(6-11(14)15)16(18,19)20/h3-6,12H,7H2,1-2H3.
What are the key properties of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide?
6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide has a molecular weight of 391.34 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide is sourced from PubChem (CID 162584657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).