[1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate

C15H10F3NO5S2 — CID 11101544

IUPAC[1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(c1ccccc1)n1cc(OS(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H10F3NO5S2/c16-15(17,18)26(22,23)24-14-10-19(13-9-5-4-8-12(13)14)25(20,21)11-6-2-1-3-7-11/h1-10H
InChIKeyYOLUKKAMAPWDDO-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.11
Rot. Bonds4

About [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate

[1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate (PubChem CID 11101544) has the molecular formula C15H10F3NO5S2 and a molecular weight of 405.38 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate
PubChem CID11101544
Molecular FormulaC15H10F3NO5S2
Molecular Weight405.38 g/mol
Exact Mass405.00
IUPAC Name[1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(c1ccccc1)n1cc(OS(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H10F3NO5S2/c16-15(17,18)26(22,23)24-14-10-19(13-9-5-4-8-12(13)14)25(20,21)11-6-2-1-3-7-11/h1-10H
InChIKeyYOLUKKAMAPWDDO-UHFFFAOYSA-N
XLogP3.11
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate (CID 11101544) is [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate is O=S(=O)(c1ccccc1)n1cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate?
The InChIKey is YOLUKKAMAPWDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO5S2/c16-15(17,18)26(22,23)24-14-10-19(13-9-5-4-8-12(13)14)25(20,21)11-6-2-1-3-7-11/h1-10H.
What are the key properties of [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate?
[1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate has a molecular weight of 405.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11101544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).