[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate

C14H7F6NO6S2 — CID 159758102

IUPAC[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1c1ccccc1n2OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H7F6NO6S2/c15-13(16,17)28(22,23)26-11-7-3-6-10-12(11)8-4-1-2-5-9(8)21(10)27-29(24,25)14(18,19)20/h1-7H
InChIKeyNENIOQBGZWCTMW-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.30
Rot. Bonds4

About [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate

[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate (PubChem CID 159758102) has the molecular formula C14H7F6NO6S2 and a molecular weight of 463.33 g/mol. Its IUPAC name is [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
PubChem CID159758102
Molecular FormulaC14H7F6NO6S2
Molecular Weight463.33 g/mol
Exact Mass462.96
IUPAC Name[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1c1ccccc1n2OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H7F6NO6S2/c15-13(16,17)28(22,23)26-11-7-3-6-10-12(11)8-4-1-2-5-9(8)21(10)27-29(24,25)14(18,19)20/h1-7H
InChIKeyNENIOQBGZWCTMW-UHFFFAOYSA-N
XLogP3.30
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate (CID 159758102) is [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1c1ccccc1n2OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate?
The InChIKey is NENIOQBGZWCTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO6S2/c15-13(16,17)28(22,23)26-11-7-3-6-10-12(11)8-4-1-2-5-9(8)21(10)27-29(24,25)14(18,19)20/h1-7H.
What are the key properties of [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate?
[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate has a molecular weight of 463.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159758102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).