2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate

C10H12F9NO4S — CID 118298029

IUPAC2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate
SMILESCCC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3
InChIKeyPRHSJVZYGXJNBI-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.63
Rot. Bonds8

About 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate

2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate (PubChem CID 118298029) has the molecular formula C10H12F9NO4S and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate.

Molecular Properties

Compound Name2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate
PubChem CID118298029
Molecular FormulaC10H12F9NO4S
Molecular Weight413.26 g/mol
Exact Mass413.03
IUPAC Name2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate
SMILESCCC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3
InChIKeyPRHSJVZYGXJNBI-UHFFFAOYSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate?
The IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate (CID 118298029) is 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate.
What is the SMILES notation for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate?
The canonical SMILES for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate is CCC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate?
The InChIKey is PRHSJVZYGXJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9NO4S/c1-3-6(21)24-5-4-20(2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3.
What are the key properties of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate?
2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate has a molecular weight of 413.26 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl propanoate is sourced from PubChem (CID 118298029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).