ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C35H42F17NO9S — CID 134838014

About ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 134838014) has the molecular formula C35H42F17NO9S and a molecular weight of 975.75 g/mol. Its IUPAC name is ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 134838014
• Molecular Formula: C35H42F17NO9S
• Molecular Weight: 975.75 g/mol
• Exact Mass: 975.23
• IUPAC Name: ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H42F17NO9S/c1-25(2,3)60-22(54)18(16-21(23(55)61-26(4,5)6)53-24(56)62-27(7,8)9)12-11-15-59-63(57,58)20-14-10-13-19(17-20)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h10,13-14,17-18,21H,11-12,15-16H2,1-9H3,(H,53,56)
• InChIKey: ZVRXPGYCCIVUSK-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.75
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 134838014) is ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is ZVRXPGYCCIVUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F17NO9S/c1-25(2,3)60-22(54)18(16-21(23(55)61-26(4,5)6)53-24(56)62-27(7,8)9)12-11-15-59-63(57,58)20-14-10-13-19(17-20)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h10,13-14,17-18,21H,11-12,15-16H2,1-9H3,(H,53,56).

What are the key properties of ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 975.75 g/mol, XLogP of 10.22, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 134838014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).