benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H24N2O12S2 — CID 88718400

About benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88718400) has the molecular formula C25H24N2O12S2 and a molecular weight of 608.60 g/mol. Its IUPAC name is benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88718400
• Molecular Formula: C25H24N2O12S2
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.08
• IUPAC Name: benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(OS(C)(=O)=O)CS(=O)[C@H]12
• InChI: InChI=1S/C25H24N2O12S2/c1-15(38-25(30)37-13-17-8-10-18(11-9-17)27(31)32)20-22(28)26-21(24(29)36-12-16-6-4-3-5-7-16)19(39-41(2,34)35)14-40(33)23(20)26/h3-11,15,20,23H,12-14H2,1-2H3/t15?,20-,23+,40?/m0/s1
• InChIKey: AZCBPCZYCPWROT-HVXICMCRSA-N
• XLogP: 2.11
• TPSA: 185.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88718400) is benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(OS(C)(=O)=O)CS(=O)[C@H]12.

What is the InChIKey of benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AZCBPCZYCPWROT-HVXICMCRSA-N. The full InChI is InChI=1S/C25H24N2O12S2/c1-15(38-25(30)37-13-17-8-10-18(11-9-17)27(31)32)20-22(28)26-21(24(29)36-12-16-6-4-3-5-7-16)19(39-41(2,34)35)14-40(33)23(20)26/h3-11,15,20,23H,12-14H2,1-2H3/t15?,20-,23+,40?/m0/s1.

What are the key properties of benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 608.60 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88718400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).