7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione

C17H14F3NO7S — CID 23051935

IUPAC7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione
SMILESO=C1CCC2(CCCS2(=O)=O)C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3NO7S/c18-17(19,20)9-2-3-10(11(8-9)21(25)26)14(23)13-12(22)4-6-16(15(13)24)5-1-7-29(16,27)28/h2-3,8,13H,1,4-7H2
InChIKeyQTRPNOAMROKRFG-UHFFFAOYSA-N
MW433.36 g/mol
LogP2.29
Rot. Bonds3

About 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione

7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione (PubChem CID 23051935) has the molecular formula C17H14F3NO7S and a molecular weight of 433.36 g/mol. Its IUPAC name is 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione.

Molecular Properties

Compound Name7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione
PubChem CID23051935
Molecular FormulaC17H14F3NO7S
Molecular Weight433.36 g/mol
Exact Mass433.04
IUPAC Name7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione
SMILESO=C1CCC2(CCCS2(=O)=O)C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3NO7S/c18-17(19,20)9-2-3-10(11(8-9)21(25)26)14(23)13-12(22)4-6-16(15(13)24)5-1-7-29(16,27)28/h2-3,8,13H,1,4-7H2
InChIKeyQTRPNOAMROKRFG-UHFFFAOYSA-N
XLogP2.29
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[2-nitro-4-(trifluoromethyl)benzoyl]spiro[3.5]nonane-7,9-dione
CID 177357156
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one
CID 175282243
3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid
CID 156596513
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
CID 175469139
CID 175469139
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123

Frequently Asked Questions

What is the IUPAC name of 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione?
The IUPAC name of 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione (CID 23051935) is 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione.
What is the SMILES notation for 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione?
The canonical SMILES for 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione is O=C1CCC2(CCCS2(=O)=O)C(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione?
The InChIKey is QTRPNOAMROKRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO7S/c18-17(19,20)9-2-3-10(11(8-9)21(25)26)14(23)13-12(22)4-6-16(15(13)24)5-1-7-29(16,27)28/h2-3,8,13H,1,4-7H2.
What are the key properties of 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione?
7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione has a molecular weight of 433.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione is sourced from PubChem (CID 23051935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).