9H-carbazol-4-yl trifluoromethanesulfonate

C13H8F3NO3S — CID 58338323

IUPAC9H-carbazol-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2[nH]c3ccccc3c12)C(F)(F)F
InChIInChI=1S/C13H8F3NO3S/c14-13(15,16)21(18,19)20-11-7-3-6-10-12(11)8-4-1-2-5-9(8)17-10/h1-7,17H
InChIKeyOUNMHJIZYONNSY-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.55
Rot. Bonds2

About 9H-carbazol-4-yl trifluoromethanesulfonate

9H-carbazol-4-yl trifluoromethanesulfonate (PubChem CID 58338323) has the molecular formula C13H8F3NO3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 9H-carbazol-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name9H-carbazol-4-yl trifluoromethanesulfonate
PubChem CID58338323
Molecular FormulaC13H8F3NO3S
Molecular Weight315.27 g/mol
Exact Mass315.02
IUPAC Name9H-carbazol-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2[nH]c3ccccc3c12)C(F)(F)F
InChIInChI=1S/C13H8F3NO3S/c14-13(15,16)21(18,19)20-11-7-3-6-10-12(11)8-4-1-2-5-9(8)17-10/h1-7,17H
InChIKeyOUNMHJIZYONNSY-UHFFFAOYSA-N
XLogP3.55
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-carbazol-4-yl trifluoromethanesulfonate?
The IUPAC name of 9H-carbazol-4-yl trifluoromethanesulfonate (CID 58338323) is 9H-carbazol-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 9H-carbazol-4-yl trifluoromethanesulfonate?
The canonical SMILES for 9H-carbazol-4-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccc2[nH]c3ccccc3c12)C(F)(F)F.
What is the InChIKey of 9H-carbazol-4-yl trifluoromethanesulfonate?
The InChIKey is OUNMHJIZYONNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3S/c14-13(15,16)21(18,19)20-11-7-3-6-10-12(11)8-4-1-2-5-9(8)17-10/h1-7,17H.
What are the key properties of 9H-carbazol-4-yl trifluoromethanesulfonate?
9H-carbazol-4-yl trifluoromethanesulfonate has a molecular weight of 315.27 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazol-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 58338323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).