8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate

C33H28F39NO4S — CID 59940525

IUPAC8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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
InChIInChI=1S/C33H28F39NO4S/c1-4-14(2,3)13(74)77-12-10-8-6-5-7-9-11-73-78(75,76)33(71,72)31(66,67)29(62,63)27(58,59)25(54,55)23(50,51)21(46,47)19(42,43)17(38,39)15(34,35)16(36,37)18(40,41)20(44,45)22(48,49)24(52,53)26(56,57)28(60,61)30(64,65)32(68,69)70/h73H,4-12H2,1-3H3
InChIKeyZSFBYZCKWLFILG-UHFFFAOYSA-N
MW1275.58 g/mol
LogP15.18
Rot. Bonds30

About 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate

8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate (PubChem CID 59940525) has the molecular formula C33H28F39NO4S and a molecular weight of 1275.58 g/mol. Its IUPAC name is 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate
PubChem CID59940525
Molecular FormulaC33H28F39NO4S
Molecular Weight1275.58 g/mol
Exact Mass1275.11
IUPAC Name8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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
InChIInChI=1S/C33H28F39NO4S/c1-4-14(2,3)13(74)77-12-10-8-6-5-7-9-11-73-78(75,76)33(71,72)31(66,67)29(62,63)27(58,59)25(54,55)23(50,51)21(46,47)19(42,43)17(38,39)15(34,35)16(36,37)18(40,41)20(44,45)22(48,49)24(52,53)26(56,57)28(60,61)30(64,65)32(68,69)70/h73H,4-12H2,1-3H3
InChIKeyZSFBYZCKWLFILG-UHFFFAOYSA-N
XLogP15.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.58
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate?
The IUPAC name of 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate (CID 59940525) is 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate.
What is the SMILES notation for 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate?
The canonical SMILES for 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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.
What is the InChIKey of 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate?
The InChIKey is ZSFBYZCKWLFILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F39NO4S/c1-4-14(2,3)13(74)77-12-10-8-6-5-7-9-11-73-78(75,76)33(71,72)31(66,67)29(62,63)27(58,59)25(54,55)23(50,51)21(46,47)19(42,43)17(38,39)15(34,35)16(36,37)18(40,41)20(44,45)22(48,49)24(52,53)26(56,57)28(60,61)30(64,65)32(68,69)70/h73H,4-12H2,1-3H3.
What are the key properties of 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate?
8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate has a molecular weight of 1275.58 g/mol, XLogP of 15.18, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-nonatriacontafluorononadecylsulfonylamino)octyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).