[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C27H24F3NO8S — CID 10817041

About [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10817041) has the molecular formula C27H24F3NO8S and a molecular weight of 579.55 g/mol. Its IUPAC name is [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10817041
• Molecular Formula: C27H24F3NO8S
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.12
• IUPAC Name: [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: COC(=O)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
• InChI: InChI=1S/C27H24F3NO8S/c1-36-19-15-13-17(14-16-19)23(40-21-12-8-7-11-20(21)31(34)35)22(24(32)37-2)39-25(33)26(38-3,27(28,29)30)18-9-5-4-6-10-18/h4-16,22-23H,1-3H3/t22-,23+,26-/m1/s1
• InChIKey: INUNQMFJEBBNSA-MVERNJQCSA-N
• XLogP: 5.63
• TPSA: 114.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10817041) is [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(=O)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1.

What is the InChIKey of [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is INUNQMFJEBBNSA-MVERNJQCSA-N. The full InChI is InChI=1S/C27H24F3NO8S/c1-36-19-15-13-17(14-16-19)23(40-21-12-8-7-11-20(21)31(34)35)22(24(32)37-2)39-25(33)26(38-3,27(28,29)30)18-9-5-4-6-10-18/h4-16,22-23H,1-3H3/t22-,23+,26-/m1/s1.

What are the key properties of [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 579.55 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10817041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).