(9-phenylcarbazol-4-yl) trifluoromethanesulfonate

C19H12F3NO3S — CID 146291147

IUPAC(9-phenylcarbazol-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H12F3NO3S/c20-19(21,22)27(24,25)26-17-12-6-11-16-18(17)14-9-4-5-10-15(14)23(16)13-7-2-1-3-8-13/h1-12H
InChIKeyNFDOCDFALVXWKF-UHFFFAOYSA-N
MW391.37 g/mol
LogP5.01
Rot. Bonds3

About (9-phenylcarbazol-4-yl) trifluoromethanesulfonate

(9-phenylcarbazol-4-yl) trifluoromethanesulfonate (PubChem CID 146291147) has the molecular formula C19H12F3NO3S and a molecular weight of 391.37 g/mol. Its IUPAC name is (9-phenylcarbazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-phenylcarbazol-4-yl) trifluoromethanesulfonate
PubChem CID146291147
Molecular FormulaC19H12F3NO3S
Molecular Weight391.37 g/mol
Exact Mass391.05
IUPAC Name(9-phenylcarbazol-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H12F3NO3S/c20-19(21,22)27(24,25)26-17-12-6-11-16-18(17)14-9-4-5-10-15(14)23(16)13-7-2-1-3-8-13/h1-12H
InChIKeyNFDOCDFALVXWKF-UHFFFAOYSA-N
XLogP5.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-Hydroxyphenyl)-3-methyl-1-phenylindol-6-ol
CID 13735114
2-Methylquinolin-5-yl trifluoromethanesulfonate
CID 49851899
[2-(1H-indol-2-yl)phenyl] trifluoromethanesulfonate
CID 102202829
4-Trifluoromethanesulphonyloxycarbazole
CID 58338323
(1-Acetyl-2-phenylindol-5-yl) trifluoromethanesulfonate
CID 14493117
(9-Ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 90973825
(9-Benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 91364465
[2-[(1-Methylindol-2-yl)-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
CID 101480203
9-(4-Fluorophenyl)carbazol-4-ol
CID 132527668
[2-[Dimethyl(phenyl)silyl]-9-phenylcarbazol-3-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 168328265
4-Hydroxy-9-methyl Carbazole
CID 9837050
9-Benzyl-9H-carbazol-4-ol
CID 11369327

Frequently Asked Questions

What is the IUPAC name of (9-phenylcarbazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (9-phenylcarbazol-4-yl) trifluoromethanesulfonate (CID 146291147) is (9-phenylcarbazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-phenylcarbazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-phenylcarbazol-4-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1c1ccccc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of (9-phenylcarbazol-4-yl) trifluoromethanesulfonate?
The InChIKey is NFDOCDFALVXWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO3S/c20-19(21,22)27(24,25)26-17-12-6-11-16-18(17)14-9-4-5-10-15(14)23(16)13-7-2-1-3-8-13/h1-12H.
What are the key properties of (9-phenylcarbazol-4-yl) trifluoromethanesulfonate?
(9-phenylcarbazol-4-yl) trifluoromethanesulfonate has a molecular weight of 391.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-phenylcarbazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 146291147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).