1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid

C10H6F3NO5S — CID 91329535

IUPAC1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F3NO5S/c11-10(12,13)20(17,18)19-14-7-4-2-1-3-6(7)5-8(14)9(15)16/h1-5H,(H,15,16)
InChIKeyQOHJRLINNHUXGG-UHFFFAOYSA-N
MW309.22 g/mol
LogP1.62
Rot. Bonds3

About 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid

1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid (PubChem CID 91329535) has the molecular formula C10H6F3NO5S and a molecular weight of 309.22 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid
PubChem CID91329535
Molecular FormulaC10H6F3NO5S
Molecular Weight309.22 g/mol
Exact Mass308.99
IUPAC Name1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F3NO5S/c11-10(12,13)20(17,18)19-14-7-4-2-1-3-6(7)5-8(14)9(15)16/h1-5H,(H,15,16)
InChIKeyQOHJRLINNHUXGG-UHFFFAOYSA-N
XLogP1.62
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)indole-2-carboxamide
CID 141282028
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236
[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
CID 159758102
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
1-(ethoxymethyl)indole-2-carboxylic acid
CID 71445591
(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate
CID 87263014
6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid
CID 139893591
lithium 2-benzoylindole-1-carboxylate
CID 134905163
1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(N-carbamoylanilino)indole-2-carboxylic acid
CID 67622156

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid?
The IUPAC name of 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid (CID 91329535) is 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid?
The canonical SMILES for 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid?
The InChIKey is QOHJRLINNHUXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO5S/c11-10(12,13)20(17,18)19-14-7-4-2-1-3-6(7)5-8(14)9(15)16/h1-5H,(H,15,16).
What are the key properties of 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid?
1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid has a molecular weight of 309.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid is sourced from PubChem (CID 91329535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).