(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate

C12H8F5IO3S — CID 118477949

IUPAC(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)c2c1CC1C2CC1(F)F)C(F)(F)F
InChIInChI=1S/C12H8F5IO3S/c13-11(14)4-6-7(11)3-5-9(2-1-8(18)10(5)6)21-22(19,20)12(15,16)17/h1-2,6-7H,3-4H2
InChIKeyRFSPNOCKVMONSW-UHFFFAOYSA-N
MW454.15 g/mol
LogP3.81
Rot. Bonds2

About (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate

(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate (PubChem CID 118477949) has the molecular formula C12H8F5IO3S and a molecular weight of 454.15 g/mol. Its IUPAC name is (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
PubChem CID118477949
Molecular FormulaC12H8F5IO3S
Molecular Weight454.15 g/mol
Exact Mass453.92
IUPAC Name(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)c2c1CC1C2CC1(F)F)C(F)(F)F
InChIInChI=1S/C12H8F5IO3S/c13-11(14)4-6-7(11)3-5-9(2-1-8(18)10(5)6)21-22(19,20)12(15,16)17/h1-2,6-7H,3-4H2
InChIKeyRFSPNOCKVMONSW-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.15
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
CID 90137415
ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
CID 144634367
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
CID 144634302
(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222818
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
CID 164528977
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 159850239
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate (CID 118477949) is (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(I)c2c1CC1C2CC1(F)F)C(F)(F)F.
What is the InChIKey of (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
The InChIKey is RFSPNOCKVMONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5IO3S/c13-11(14)4-6-7(11)3-5-9(2-1-8(18)10(5)6)21-22(19,20)12(15,16)17/h1-2,6-7H,3-4H2.
What are the key properties of (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate has a molecular weight of 454.15 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118477949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).