2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate

C22H17F3O4S — CID 12957299

IUPAC2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)CCc1cc3c([o+]c1-2)-c1ccccc1CC3
InChIInChI=1S/C21H17O.CHF3O3S/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;2-1(3,4)8(5,6)7/h1-8,13H,9-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyCGNNNKIAXQSWOW-UHFFFAOYSA-M
MW434.44 g/mol
LogP5.14
Rot. Bonds

About 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate

2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate (PubChem CID 12957299) has the molecular formula C22H17F3O4S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
PubChem CID12957299
Molecular FormulaC22H17F3O4S
Molecular Weight434.44 g/mol
Exact Mass434.08
IUPAC Name2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)CCc1cc3c([o+]c1-2)-c1ccccc1CC3
InChIInChI=1S/C21H17O.CHF3O3S/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;2-1(3,4)8(5,6)7/h1-8,13H,9-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyCGNNNKIAXQSWOW-UHFFFAOYSA-M
XLogP5.14
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 44888296
30,39-dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)
CID 12957297
2,3-dihydroinden-1-one;sulfamic acid
CID 159659034
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid
CID 4267794
(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)
CID 135480231
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12656061
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460

Frequently Asked Questions

What is the IUPAC name of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
The IUPAC name of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate (CID 12957299) is 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate.
What is the SMILES notation for 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
The canonical SMILES for 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)CCc1cc3c([o+]c1-2)-c1ccccc1CC3.
What is the InChIKey of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
The InChIKey is CGNNNKIAXQSWOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17O.CHF3O3S/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18;2-1(3,4)8(5,6)7/h1-8,13H,9-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate has a molecular weight of 434.44 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate is sourced from PubChem (CID 12957299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).