benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate

C36H28F6N2O17S5 — CID 160612734

IUPACbenzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate
SMILESCc1n(S(=O)(=O)F)cc[n+]1C.O=S(=O)(F)Oc1cc2ccccc2cc1OS(=O)(=O)F.O=S(=O)([O-])C(F)(F)F.O=S1(=O)Oc2cc3ccccc3cc2O1.Oc1cc2ccccc2cc1O
InChIInChI=1S/C10H6F2O6S2.C10H6O4S.C10H8O2.C5H8FN2O2S.CHF3O3S/c11-19(13,14)17-9-5-7-3-1-2-4-8(7)6-10(9)18-20(12,15)16;11-15(12)13-9-5-7-3-1-2-4-8(7)6-10(9)14-15;11-9-5-7-3-1-2-4-8(7)6-10(9)12;1-5-7(2)3-4-8(5)11(6,9)10;2-1(3,4)8(5,6)7/h1-6H;1-6H;1-6,11-12H;3-4H,1-2H3;(H,5,6,7)/q;;;+1;/p-1
InChIKeyRFRQMIFNVLNMJL-UHFFFAOYSA-M
MW1034.94 g/mol
LogP5.87
Rot. Bonds5

About benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate

benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate (PubChem CID 160612734) has the molecular formula C36H28F6N2O17S5 and a molecular weight of 1034.94 g/mol. Its IUPAC name is benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate
PubChem CID160612734
Molecular FormulaC36H28F6N2O17S5
Molecular Weight1034.94 g/mol
Exact Mass1033.99
IUPAC Namebenzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate
SMILESCc1n(S(=O)(=O)F)cc[n+]1C.O=S(=O)(F)Oc1cc2ccccc2cc1OS(=O)(=O)F.O=S(=O)([O-])C(F)(F)F.O=S1(=O)Oc2cc3ccccc3cc2O1.Oc1cc2ccccc2cc1O
InChIInChI=1S/C10H6F2O6S2.C10H6O4S.C10H8O2.C5H8FN2O2S.CHF3O3S/c11-19(13,14)17-9-5-7-3-1-2-4-8(7)6-10(9)18-20(12,15)16;11-15(12)13-9-5-7-3-1-2-4-8(7)6-10(9)14-15;11-9-5-7-3-1-2-4-8(7)6-10(9)12;1-5-7(2)3-4-8(5)11(6,9)10;2-1(3,4)8(5,6)7/h1-6H;1-6H;1-6,11-12H;3-4H,1-2H3;(H,5,6,7)/q;;;+1;/p-1
InChIKeyRFRQMIFNVLNMJL-UHFFFAOYSA-M
XLogP5.87
TPSA279.95 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.94
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methyl 2-fluorosulfonyloxybenzoate;methyl 2-hydroxybenzoate
CID 159602238
1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate
CID 162535159
[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate
CID 90410186
1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 135005740
(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate
CID 91366849
1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
CID 87128908
acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride
CID 160878433
(1,3-dimethylimidazol-1-ium-2-yl)-(furan-2-yl)methanone;trifluoromethanesulfonate
CID 10958741
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate
CID 163359909
6-chloro-2-(2,3-dimethylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;trifluoromethanesulfonic acid
CID 175094762
1-fluorosulfonyloxynaphthalene
CID 14897549

Frequently Asked Questions

What is the IUPAC name of benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate?
The IUPAC name of benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate (CID 160612734) is benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate.
What is the SMILES notation for benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate?
The canonical SMILES for benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate is Cc1n(S(=O)(=O)F)cc[n+]1C.O=S(=O)(F)Oc1cc2ccccc2cc1OS(=O)(=O)F.O=S(=O)([O-])C(F)(F)F.O=S1(=O)Oc2cc3ccccc3cc2O1.Oc1cc2ccccc2cc1O.
What is the InChIKey of benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate?
The InChIKey is RFRQMIFNVLNMJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6F2O6S2.C10H6O4S.C10H8O2.C5H8FN2O2S.CHF3O3S/c11-19(13,14)17-9-5-7-3-1-2-4-8(7)6-10(9)18-20(12,15)16;11-15(12)13-9-5-7-3-1-2-4-8(7)6-10(9)14-15;11-9-5-7-3-1-2-4-8(7)6-10(9)12;1-5-7(2)3-4-8(5)11(6,9)10;2-1(3,4)8(5,6)7/h1-6H;1-6H;1-6,11-12H;3-4H,1-2H3;(H,5,6,7)/q;;;+1;/p-1.
What are the key properties of benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate?
benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate has a molecular weight of 1034.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate is sourced from PubChem (CID 160612734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).