(4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one

C23H40N2O5SSi2 — CID 135406577

About (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one

(4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one (PubChem CID 135406577) has the molecular formula C23H40N2O5SSi2 and a molecular weight of 512.82 g/mol. Its IUPAC name is (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one.

Molecular Properties

• Compound Name: (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one
• PubChem CID: 135406577
• Molecular Formula: C23H40N2O5SSi2
• Molecular Weight: 512.82 g/mol
• Exact Mass: 512.22
• IUPAC Name: (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H](CC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H40N2O5SSi2/c1-22(2,3)32(7,8)29-17-18(30-33(9,10)23(4,5)6)16-20(26)21(25-24)31(27,28)19-14-12-11-13-15-19/h11-15,18H,16-17H2,1-10H3/t18-/m0/s1
• InChIKey: YXKKUMVPFFQREY-SFHVURJKSA-N
• XLogP: 5.46
• TPSA: 106.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one?

The IUPAC name of (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one (CID 135406577) is (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one.

What is the SMILES notation for (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one?

The canonical SMILES for (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one is CC(C)(C)[Si](C)(C)OC[C@H](CC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one?

The InChIKey is YXKKUMVPFFQREY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H40N2O5SSi2/c1-22(2,3)32(7,8)29-17-18(30-33(9,10)23(4,5)6)16-20(26)21(25-24)31(27,28)19-14-12-11-13-15-19/h11-15,18H,16-17H2,1-10H3/t18-/m0/s1.

What are the key properties of (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one?

(4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one has a molecular weight of 512.82 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one is sourced from PubChem (CID 135406577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).