trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H23F3NO5PS — CID 139098711

IUPACtrifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]1[P+]2(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H23NO2P.CHF3O3S/c1-14-15(2)21-19-18(20(14)27(21,3)17-12-8-5-9-13-17)22(25)24(23(19)26)16-10-6-4-7-11-16;2-1(3,4)8(5,6)7/h4-13,18-21H,1-3H3;(H,5,6,7)/q+1;/p-1/t18-,19+,20-,21+,27?;
InChIKeyBQGZIKFMDXADPL-GODJGDHDSA-M
MW525.49 g/mol
LogP3.92
Rot. Bonds2

About trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 139098711) has the molecular formula C24H23F3NO5PS and a molecular weight of 525.49 g/mol. Its IUPAC name is trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Nametrifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID139098711
Molecular FormulaC24H23F3NO5PS
Molecular Weight525.49 g/mol
Exact Mass525.10
IUPAC Nametrifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]1[P+]2(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H23NO2P.CHF3O3S/c1-14-15(2)21-19-18(20(14)27(21,3)17-12-8-5-9-13-17)22(25)24(23(19)26)16-10-6-4-7-11-16;2-1(3,4)8(5,6)7/h4-13,18-21H,1-3H3;(H,5,6,7)/q+1;/p-1/t18-,19+,20-,21+,27?;
InChIKeyBQGZIKFMDXADPL-GODJGDHDSA-M
XLogP3.92
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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

5-methyl-2,4-diphenyl-3H-1,2,4-triazole;trifluoromethanesulfonate
CID 90829017
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
CID 15418242
(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 139049719
(19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841652
16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3125588
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 139098711) is trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C(C)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]1[P+]2(C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BQGZIKFMDXADPL-GODJGDHDSA-M. The full InChI is InChI=1S/C23H23NO2P.CHF3O3S/c1-14-15(2)21-19-18(20(14)27(21,3)17-12-8-5-9-13-17)22(25)24(23(19)26)16-10-6-4-7-11-16;2-1(3,4)8(5,6)7/h4-13,18-21H,1-3H3;(H,5,6,7)/q+1;/p-1/t18-,19+,20-,21+,27?;.
What are the key properties of trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 525.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;(1R,2R,6S,7S)-8,9,10-trimethyl-4,10-diphenyl-4-aza-10-phosphoniatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 139098711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).