1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

C13H15F4IO5S — CID 163789189

IUPAC1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESC=C(I)C(=O)OCC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H15F4IO5S/c1-6(18)11(19)23-5-9-3-8-2-7(9)4-10(8)12(14,15)13(16,17)24(20,21)22/h7-10H,1-5H2,(H,20,21,22)
InChIKeyMVFGIFMIDVDYSM-UHFFFAOYSA-N
MW486.22 g/mol
LogP3.26
Rot. Bonds6

About 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (PubChem CID 163789189) has the molecular formula C13H15F4IO5S and a molecular weight of 486.22 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
PubChem CID163789189
Molecular FormulaC13H15F4IO5S
Molecular Weight486.22 g/mol
Exact Mass485.96
IUPAC Name1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESC=C(I)C(=O)OCC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H15F4IO5S/c1-6(18)11(19)23-5-9-3-8-2-7(9)4-10(8)12(14,15)13(16,17)24(20,21)22/h7-10H,1-5H2,(H,20,21,22)
InChIKeyMVFGIFMIDVDYSM-UHFFFAOYSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 172848206
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
1,1,2,2-tetrafluoro-2-(5-propylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 157301284
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-methylbutanoate
CID 134565513
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 87413060
3-(2-bicyclo[2.2.0]hexanyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123679712
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl 2-(aziridin-2-yl)-2-iodoacetate
CID 130335861
oxolan-2-ylmethyl 2-iodoprop-2-enoate
CID 71551537
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate
CID 137452840
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (CID 163789189) is 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is C=C(I)C(=O)OCC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The InChIKey is MVFGIFMIDVDYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4IO5S/c1-6(18)11(19)23-5-9-3-8-2-7(9)4-10(8)12(14,15)13(16,17)24(20,21)22/h7-10H,1-5H2,(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid has a molecular weight of 486.22 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is sourced from PubChem (CID 163789189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).