(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate

C17H12F3NO8S2 — CID 5261912

IUPAC(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
SMILESCC(=O)c1ccc(OC(=O)CS(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12F3NO8S2/c1-10(22)11-2-4-12(5-3-11)29-16(23)9-30(26)15-7-6-13(8-14(15)21(24)25)31(27,28)17(18,19)20/h2-8H,9H2,1H3
InChIKeyKVXABNLKBOQURZ-UHFFFAOYSA-N
MW479.41 g/mol
LogP2.80
Rot. Bonds7

About (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate

(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate (PubChem CID 5261912) has the molecular formula C17H12F3NO8S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
PubChem CID5261912
Molecular FormulaC17H12F3NO8S2
Molecular Weight479.41 g/mol
Exact Mass479.00
IUPAC Name(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
SMILESCC(=O)c1ccc(OC(=O)CS(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12F3NO8S2/c1-10(22)11-2-4-12(5-3-11)29-16(23)9-30(26)15-7-6-13(8-14(15)21(24)25)31(27,28)17(18,19)20/h2-8H,9H2,1H3
InChIKeyKVXABNLKBOQURZ-UHFFFAOYSA-N
XLogP2.80
TPSA137.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601097
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
The IUPAC name of (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate (CID 5261912) is (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate.
What is the SMILES notation for (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
The canonical SMILES for (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate is CC(=O)c1ccc(OC(=O)CS(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
The InChIKey is KVXABNLKBOQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO8S2/c1-10(22)11-2-4-12(5-3-11)29-16(23)9-30(26)15-7-6-13(8-14(15)21(24)25)31(27,28)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate has a molecular weight of 479.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate is sourced from PubChem (CID 5261912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).