[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate

C11H10ClF3N2O5S — CID 70413304

IUPAC[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)C(Cl)CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10ClF3N2O5S/c12-8(9(16)22-10(18)11(13,14)15)5-23(21)7-3-1-6(2-4-7)17(19)20/h1-4,8-9H,5,16H2
InChIKeyUFKARQAFEMZRNF-UHFFFAOYSA-N
MW374.72 g/mol
LogP1.70
Rot. Bonds6

About [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate

[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate (PubChem CID 70413304) has the molecular formula C11H10ClF3N2O5S and a molecular weight of 374.72 g/mol. Its IUPAC name is [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate
PubChem CID70413304
Molecular FormulaC11H10ClF3N2O5S
Molecular Weight374.72 g/mol
Exact Mass374.00
IUPAC Name[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)C(Cl)CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10ClF3N2O5S/c12-8(9(16)22-10(18)11(13,14)15)5-23(21)7-3-1-6(2-4-7)17(19)20/h1-4,8-9H,5,16H2
InChIKeyUFKARQAFEMZRNF-UHFFFAOYSA-N
XLogP1.70
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate (CID 70413304) is [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)C(Cl)CS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate?
The InChIKey is UFKARQAFEMZRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O5S/c12-8(9(16)22-10(18)11(13,14)15)5-23(21)7-3-1-6(2-4-7)17(19)20/h1-4,8-9H,5,16H2.
What are the key properties of [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate?
[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate has a molecular weight of 374.72 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).