methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate

C12H16F9NO4S — CID 131726673

IUPACmethyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate
SMILESCCCN(CCCC(=O)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9NO4S/c1-3-6-22(7-4-5-8(23)26-2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3
InChIKeyUCYKUBUPCYZTFV-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.41
Rot. Bonds10

About methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate

methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate (PubChem CID 131726673) has the molecular formula C12H16F9NO4S and a molecular weight of 441.31 g/mol. Its IUPAC name is methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate
PubChem CID131726673
Molecular FormulaC12H16F9NO4S
Molecular Weight441.31 g/mol
Exact Mass441.07
IUPAC Namemethyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate
SMILESCCCN(CCCC(=O)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9NO4S/c1-3-6-22(7-4-5-8(23)26-2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3
InChIKeyUCYKUBUPCYZTFV-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

C4F9SO2N(C3H7)CH2CH2CH2Cook
CID 131726671
3-Carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87153880
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
Methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460175
Methyl 4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460309
Methyl 4-[difluoromethylsulfonyl(methyl)amino]butanoate
CID 61601418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate?
The IUPAC name of methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate (CID 131726673) is methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate.
What is the SMILES notation for methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate?
The canonical SMILES for methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate is CCCN(CCCC(=O)OC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate?
The InChIKey is UCYKUBUPCYZTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F9NO4S/c1-3-6-22(7-4-5-8(23)26-2)27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3.
What are the key properties of methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate?
methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate has a molecular weight of 441.31 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]butanoate is sourced from PubChem (CID 131726673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).