[(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate

C21H32Cl3NO7S — CID 10768989

About [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate (PubChem CID 10768989) has the molecular formula C21H32Cl3NO7S and a molecular weight of 548.91 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate
• PubChem CID: 10768989
• Molecular Formula: C21H32Cl3NO7S
• Molecular Weight: 548.91 g/mol
• Exact Mass: 547.10
• IUPAC Name: [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H](O)COCCCCCCNC(=O)OC(C)(C)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C21H32Cl3NO7S/c1-16-8-10-18(11-9-16)33(28,29)31-15-17(26)14-30-13-7-5-4-6-12-25-19(27)32-20(2,3)21(22,23)24/h8-11,17,26H,4-7,12-15H2,1-3H3,(H,25,27)/t17-/m1/s1
• InChIKey: ZSAPFJRSTQNBOB-QGZVFWFLSA-N
• XLogP: 4.51
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.91
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate (CID 10768989) is [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)COCCCCCCNC(=O)OC(C)(C)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate?

The InChIKey is ZSAPFJRSTQNBOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32Cl3NO7S/c1-16-8-10-18(11-9-16)33(28,29)31-15-17(26)14-30-13-7-5-4-6-12-25-19(27)32-20(2,3)21(22,23)24/h8-11,17,26H,4-7,12-15H2,1-3H3,(H,25,27)/t17-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate?

[(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate has a molecular weight of 548.91 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexoxy]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).