methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate

C12H14F9NO4S — CID 23236638

IUPACmethyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C12H14F9NO4S/c1-26-7(23)8(5-3-2-4-6-8)22-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,2-6H2,1H3
InChIKeyAZRBUFRFIBDZOQ-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.21
Rot. Bonds6

About methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate

methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate (PubChem CID 23236638) has the molecular formula C12H14F9NO4S and a molecular weight of 439.30 g/mol. Its IUPAC name is methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate
PubChem CID23236638
Molecular FormulaC12H14F9NO4S
Molecular Weight439.30 g/mol
Exact Mass439.05
IUPAC Namemethyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C12H14F9NO4S/c1-26-7(23)8(5-3-2-4-6-8)22-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,2-6H2,1H3
InChIKeyAZRBUFRFIBDZOQ-UHFFFAOYSA-N
XLogP3.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
CID 35326429
methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate
CID 107858830
methyl 1-(ethylsulfamoylamino)cyclohexane-1-carboxylate
CID 14976116
1-(trifluoromethylsulfonylamino)cycloheptane-1-carboxylic acid
CID 43361680
methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate
CID 107858831
methyl 1-[[(3R)-3-methylpiperidin-1-yl]sulfonylamino]cyclohexane-1-carboxylate
CID 35322838
methyl 1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 22907072
methyl 1-[(4-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 43053414
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl 1-[(5-chlorothiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 31854379
lithium;hydride;N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)sulfamoyl fluoride
CID 173065496

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate (CID 23236638) is methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1.
What is the InChIKey of methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate?
The InChIKey is AZRBUFRFIBDZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO4S/c1-26-7(23)8(5-3-2-4-6-8)22-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,2-6H2,1H3.
What are the key properties of methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate?
methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate has a molecular weight of 439.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 23236638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).