[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate

C14H16F9NO4S — CID 87834440

IUPAC[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F9NO4S/c1-7(2)10(25)28-9-5-3-8(4-6-9)24-29(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h8-9,24H,1,3-6H2,2H3
InChIKeyJVDMVGQPNOPJJU-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.76
Rot. Bonds7

About [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate

[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 87834440) has the molecular formula C14H16F9NO4S and a molecular weight of 465.33 g/mol. Its IUPAC name is [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate
PubChem CID87834440
Molecular FormulaC14H16F9NO4S
Molecular Weight465.33 g/mol
Exact Mass465.07
IUPAC Name[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H16F9NO4S/c1-7(2)10(25)28-9-5-3-8(4-6-9)24-29(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h8-9,24H,1,3-6H2,2H3
InChIKeyJVDMVGQPNOPJJU-UHFFFAOYSA-N
XLogP3.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate (CID 87834440) is [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is JVDMVGQPNOPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F9NO4S/c1-7(2)10(25)28-9-5-3-8(4-6-9)24-29(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h8-9,24H,1,3-6H2,2H3.
What are the key properties of [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate?
[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 465.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87834440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).