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

C16H12F3NO7S2 — CID 1189520

IUPACbenzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C16H12F3NO7S2/c17-16(18,19)29(25,26)12-6-7-14(13(8-12)20(22)23)28(24)10-15(21)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyLYTQEUVSGCVVGA-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.74
Rot. Bonds7

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

benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate (PubChem CID 1189520) has the molecular formula C16H12F3NO7S2 and a molecular weight of 451.40 g/mol. Its IUPAC name is benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Namebenzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
PubChem CID1189520
Molecular FormulaC16H12F3NO7S2
Molecular Weight451.40 g/mol
Exact Mass451.00
IUPAC Namebenzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C16H12F3NO7S2/c17-16(18,19)29(25,26)12-6-7-14(13(8-12)20(22)23)28(24)10-15(21)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyLYTQEUVSGCVVGA-UHFFFAOYSA-N
XLogP2.74
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
The IUPAC name of benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate (CID 1189520) is benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate.
What is the SMILES notation for benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
The canonical SMILES for benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate is O=C(CS(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
The InChIKey is LYTQEUVSGCVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO7S2/c17-16(18,19)29(25,26)12-6-7-14(13(8-12)20(22)23)28(24)10-15(21)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate?
benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate has a molecular weight of 451.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate is sourced from PubChem (CID 1189520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).