(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate

C25H34NO6SSi- — CID 23240416

About (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate

(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate (PubChem CID 23240416) has the molecular formula C25H34NO6SSi- and a molecular weight of 504.70 g/mol. Its IUPAC name is (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate.

Molecular Properties

• Compound Name: (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate
• PubChem CID: 23240416
• Molecular Formula: C25H34NO6SSi-
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.19
• IUPAC Name: (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate
• SMILES: CC(C)(C)OC(=O)NC(/C=C/S(=O)(=O)[O-])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C25H35NO6SSi/c1-24(2,3)32-23(27)26-20(17-18-33(28,29)30)19-31-34(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3,(H,26,27)(H,28,29,30)/p-1/b18-17+
• InChIKey: VUQVVTSKGHLGLV-ISLYRVAYSA-M
• XLogP: 3.52
• TPSA: 104.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate?

The IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate (CID 23240416) is (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate.

What is the SMILES notation for (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate?

The canonical SMILES for (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate is CC(C)(C)OC(=O)NC(/C=C/S(=O)(=O)[O-])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate?

The InChIKey is VUQVVTSKGHLGLV-ISLYRVAYSA-M. The full InChI is InChI=1S/C25H35NO6SSi/c1-24(2,3)32-23(27)26-20(17-18-33(28,29)30)19-31-34(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3,(H,26,27)(H,28,29,30)/p-1/b18-17+.

What are the key properties of (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate?

(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate has a molecular weight of 504.70 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ene-1-sulfonate is sourced from PubChem (CID 23240416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).