[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate

C21H18F3NO7S2 — CID 72968094

IUPAC[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(OS(=O)(=O)C(F)(F)F)c4c(c32)C2CC4C(O)C2O)cc1
InChIInChI=1S/C21H18F3NO7S2/c1-10-2-4-12(5-3-10)33(28,29)25-7-6-11-8-15(32-34(30,31)21(22,23)24)16-13-9-14(17(16)18(11)25)20(27)19(13)26/h2-8,13-14,19-20,26-27H,9H2,1H3
InChIKeyGQONWUMFDGRPSM-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.72
Rot. Bonds4

About [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate

[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate (PubChem CID 72968094) has the molecular formula C21H18F3NO7S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate
PubChem CID72968094
Molecular FormulaC21H18F3NO7S2
Molecular Weight517.50 g/mol
Exact Mass517.05
IUPAC Name[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(OS(=O)(=O)C(F)(F)F)c4c(c32)C2CC4C(O)C2O)cc1
InChIInChI=1S/C21H18F3NO7S2/c1-10-2-4-12(5-3-10)33(28,29)25-7-6-11-8-15(32-34(30,31)21(22,23)24)16-13-9-14(17(16)18(11)25)20(27)19(13)26/h2-8,13-14,19-20,26-27H,9H2,1H3
InChIKeyGQONWUMFDGRPSM-UHFFFAOYSA-N
XLogP2.72
TPSA122.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

trans-(1R,2R)-2-[1-(4-methylphenyl)sulfonylindol-7-yl]cyclopropane-1-carboxylic acid
CID 146460863
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
8,9,14,14-tetramethyl-4-(4-methylphenyl)sulfonyl-13,15-dioxa-4-azapentacyclo[9.5.1.02,10.03,7.012,16]heptadeca-2(10),3(7),5,8-tetraene
CID 135018064
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 158503491
5-(3-bicyclo[3.1.0]hex-2-enyl)-1-(4-methylphenyl)sulfonylindole
CID 134963234
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687

Frequently Asked Questions

What is the IUPAC name of [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate?
The IUPAC name of [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate (CID 72968094) is [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)n2ccc3cc(OS(=O)(=O)C(F)(F)F)c4c(c32)C2CC4C(O)C2O)cc1.
What is the InChIKey of [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate?
The InChIKey is GQONWUMFDGRPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO7S2/c1-10-2-4-12(5-3-10)33(28,29)25-7-6-11-8-15(32-34(30,31)21(22,23)24)16-13-9-14(17(16)18(11)25)20(27)19(13)26/h2-8,13-14,19-20,26-27H,9H2,1H3.
What are the key properties of [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate?
[12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate has a molecular weight of 517.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12,13-dihydroxy-4-(4-methylphenyl)sulfonyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraen-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 72968094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).