2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate

C15H14F17NO4S — CID 21299957

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=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)F
InChIInChI=1S/C15H14F17NO4S/c1-3-6(2)7(34)37-5-4-33-38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h6,33H,3-5H2,1-2H3
InChIKeyDHOVMNYZVNRLAL-UHFFFAOYSA-N
MW627.31 g/mol
LogP5.46
Rot. Bonds13

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 21299957) has the molecular formula C15H14F17NO4S and a molecular weight of 627.31 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID21299957
Molecular FormulaC15H14F17NO4S
Molecular Weight627.31 g/mol
Exact Mass627.04
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=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)F
InChIInChI=1S/C15H14F17NO4S/c1-3-6(2)7(34)37-5-4-33-38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h6,33H,3-5H2,1-2H3
InChIKeyDHOVMNYZVNRLAL-UHFFFAOYSA-N
XLogP5.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.31
LogP ≤ 55.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate (CID 21299957) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNS(=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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is DHOVMNYZVNRLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F17NO4S/c1-3-6(2)7(34)37-5-4-33-38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h6,33H,3-5H2,1-2H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 627.31 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 21299957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).