[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate

C28H15F6NO6S2 — CID 88530188

IUPAC[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3c4ccccc4c(OS(=O)(=O)C(F)(F)F)cc3n(-c3cccc4ccccc34)c2c1)C(F)(F)F
InChIInChI=1S/C28H15F6NO6S2/c29-27(30,31)42(36,37)40-17-12-13-21-23(14-17)35(22-11-5-7-16-6-1-2-8-18(16)22)24-15-25(41-43(38,39)28(32,33)34)19-9-3-4-10-20(19)26(21)24/h1-15H
InChIKeyNWWODFFINBFSFR-UHFFFAOYSA-N
MW639.55 g/mol
LogP7.55
Rot. Bonds5

About [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate

[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate (PubChem CID 88530188) has the molecular formula C28H15F6NO6S2 and a molecular weight of 639.55 g/mol. Its IUPAC name is [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate
PubChem CID88530188
Molecular FormulaC28H15F6NO6S2
Molecular Weight639.55 g/mol
Exact Mass639.02
IUPAC Name[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3c4ccccc4c(OS(=O)(=O)C(F)(F)F)cc3n(-c3cccc4ccccc34)c2c1)C(F)(F)F
InChIInChI=1S/C28H15F6NO6S2/c29-27(30,31)42(36,37)40-17-12-13-21-23(14-17)35(22-11-5-7-16-6-1-2-8-18(16)22)24-15-25(41-43(38,39)28(32,33)34)19-9-3-4-10-20(19)26(21)24/h1-15H
InChIKeyNWWODFFINBFSFR-UHFFFAOYSA-N
XLogP7.55
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.55
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-phenylbenzo[c]carbazol-10-yl) trifluoromethanesulfonate
CID 121357430
(9,18-diphenyl-9,18,28,35-tetrazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,26.027,35.029,34]pentatriaconta-1,3,5,7,10,12,14,16,19,21(26),22,24,27,29,31,33-hexadecaen-24-yl) trifluoromethanesulfonate
CID 162487166
(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
CID 159758102
9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
CID 159613857
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
CID 158048952
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 158449640
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975

Frequently Asked Questions

What is the IUPAC name of [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate?
The IUPAC name of [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate (CID 88530188) is [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c3c4ccccc4c(OS(=O)(=O)C(F)(F)F)cc3n(-c3cccc4ccccc34)c2c1)C(F)(F)F.
What is the InChIKey of [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate?
The InChIKey is NWWODFFINBFSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F6NO6S2/c29-27(30,31)42(36,37)40-17-12-13-21-23(14-17)35(22-11-5-7-16-6-1-2-8-18(16)22)24-15-25(41-43(38,39)28(32,33)34)19-9-3-4-10-20(19)26(21)24/h1-15H.
What are the key properties of [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate?
[7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate has a molecular weight of 639.55 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-naphthalen-1-yl-5-(trifluoromethylsulfonyloxy)benzo[g]carbazol-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88530188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).