4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate

C30H18F43NO4S — CID 59940552

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCNS(=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)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H18F43NO4S/c1-3-8(2)9(75)78-7-5-4-6-74-79(76,77)30(72,73)28(67,68)26(63,64)24(59,60)22(55,56)20(51,52)18(47,48)16(43,44)14(39,40)12(35,36)10(31,32)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)71/h8,74H,3-7H2,1-2H3
InChIKeyGKOIHEKQODFFKU-UHFFFAOYSA-N
MW1305.46 g/mol
LogP14.50
Rot. Bonds28

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate (PubChem CID 59940552) has the molecular formula C30H18F43NO4S and a molecular weight of 1305.46 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate
PubChem CID59940552
Molecular FormulaC30H18F43NO4S
Molecular Weight1305.46 g/mol
Exact Mass1305.03
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCNS(=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)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H18F43NO4S/c1-3-8(2)9(75)78-7-5-4-6-74-79(76,77)30(72,73)28(67,68)26(63,64)24(59,60)22(55,56)20(51,52)18(47,48)16(43,44)14(39,40)12(35,36)10(31,32)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)71/h8,74H,3-7H2,1-2H3
InChIKeyGKOIHEKQODFFKU-UHFFFAOYSA-N
XLogP14.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.46
LogP ≤ 514.50
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 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate (CID 59940552) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate is CCC(C)C(=O)OCCCCNS(=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)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate?
The InChIKey is GKOIHEKQODFFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F43NO4S/c1-3-8(2)9(75)78-7-5-4-6-74-79(76,77)30(72,73)28(67,68)26(63,64)24(59,60)22(55,56)20(51,52)18(47,48)16(43,44)14(39,40)12(35,36)10(31,32)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)29(69,70)71/h8,74H,3-7H2,1-2H3.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate has a molecular weight of 1305.46 g/mol, XLogP of 14.50, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tritetracontafluorohenicosylsulfonylamino)butyl 2-methylbutanoate is sourced from PubChem (CID 59940552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).