(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate

C21H17F3O5S — CID 130289704

IUPAC(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)OC(C1CC1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C21H17F3O5S/c1-11-2-6-14-16-10-27-17-9-13(29-30(25,26)21(22,23)24)5-7-15(17)19(16)20(12-3-4-12)28-18(14)8-11/h2,5-9,12,20H,3-4,10H2,1H3
InChIKeyTXVQAHXWJYTSNF-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.70
Rot. Bonds3

About (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate

(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate (PubChem CID 130289704) has the molecular formula C21H17F3O5S and a molecular weight of 438.42 g/mol. Its IUPAC name is (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
PubChem CID130289704
Molecular FormulaC21H17F3O5S
Molecular Weight438.42 g/mol
Exact Mass438.07
IUPAC Name(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)OC(C1CC1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C21H17F3O5S/c1-11-2-6-14-16-10-27-17-9-13(29-30(25,26)21(22,23)24)5-7-15(17)19(16)20(12-3-4-12)28-18(14)8-11/h2,5-9,12,20H,3-4,10H2,1H3
InChIKeyTXVQAHXWJYTSNF-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9-methyl-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-3-yl) trifluoromethanesulfonate
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(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate
CID 19428307
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
CID 158081401
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
CID 139602273
(2,2,7-trimethyl-1,3-benzoxazin-4-yl) trifluoromethanesulfonate
CID 10829731
[(5Z)-5-methyl-2-oxabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-13-yl] trifluoromethanesulfonate
CID 118703507
3H-1,2-benzodioxol-5-yl trifluoromethanesulfonate
CID 118536244
[(3S)-2-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 87280665
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(14-methyl-18-oxatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-yl) trifluoromethanesulfonate
CID 90225655

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate (CID 130289704) is (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate is Cc1ccc2c(c1)OC(C1CC1)C1=C2COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
The InChIKey is TXVQAHXWJYTSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O5S/c1-11-2-6-14-16-10-27-17-9-13(29-30(25,26)21(22,23)24)5-7-15(17)19(16)20(12-3-4-12)28-18(14)8-11/h2,5-9,12,20H,3-4,10H2,1H3.
What are the key properties of (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate?
(5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate has a molecular weight of 438.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-8-methyl-5,11-dihydrochromeno[4,3-c]chromen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130289704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).