(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate

C12H10F3IO3S — CID 90137415

IUPAC(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)c2c1CC1(CC1)C2)C(F)(F)F
InChIInChI=1S/C12H10F3IO3S/c13-12(14,15)20(17,18)19-10-2-1-9(16)7-5-11(3-4-11)6-8(7)10/h1-2H,3-6H2
InChIKeyIHDPSQCNIHSYME-UHFFFAOYSA-N
MW418.17 g/mol
LogP3.40
Rot. Bonds2

About (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate

(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate (PubChem CID 90137415) has the molecular formula C12H10F3IO3S and a molecular weight of 418.17 g/mol. Its IUPAC name is (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
PubChem CID90137415
Molecular FormulaC12H10F3IO3S
Molecular Weight418.17 g/mol
Exact Mass417.93
IUPAC Name(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)c2c1CC1(CC1)C2)C(F)(F)F
InChIInChI=1S/C12H10F3IO3S/c13-12(14,15)20(17,18)19-10-2-1-9(16)7-5-11(3-4-11)6-8(7)10/h1-2H,3-6H2
InChIKeyIHDPSQCNIHSYME-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 53.40
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

(1,1-difluoro-3-iodo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
CID 118477949
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
CID 130239687
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733

Frequently Asked Questions

What is the IUPAC name of (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate (CID 90137415) is (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(I)c2c1CC1(CC1)C2)C(F)(F)F.
What is the InChIKey of (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate?
The InChIKey is IHDPSQCNIHSYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IO3S/c13-12(14,15)20(17,18)19-10-2-1-9(16)7-5-11(3-4-11)6-8(7)10/h1-2H,3-6H2.
What are the key properties of (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate?
(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate has a molecular weight of 418.17 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90137415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).