(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate

C10H7F4NO5S2 — CID 57226053

IUPAC(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate
SMILESCS(=O)(=O)c1cc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H7F4NO5S2/c1-21(16,17)9-3-5-2-6(11)8(4-7(5)15-9)20-22(18,19)10(12,13)14/h2-4,15H,1H3
InChIKeyCLAASMHOSLQKBE-UHFFFAOYSA-N
MW361.29 g/mol
LogP1.94
Rot. Bonds3

About (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate

(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate (PubChem CID 57226053) has the molecular formula C10H7F4NO5S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate
PubChem CID57226053
Molecular FormulaC10H7F4NO5S2
Molecular Weight361.29 g/mol
Exact Mass360.97
IUPAC Name(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate
SMILESCS(=O)(=O)c1cc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H7F4NO5S2/c1-21(16,17)9-3-5-2-6(11)8(4-7(5)15-9)20-22(18,19)10(12,13)14/h2-4,15H,1H3
InChIKeyCLAASMHOSLQKBE-UHFFFAOYSA-N
XLogP1.94
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate?
The IUPAC name of (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate (CID 57226053) is (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate is CS(=O)(=O)c1cc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc2[nH]1.
What is the InChIKey of (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate?
The InChIKey is CLAASMHOSLQKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO5S2/c1-21(16,17)9-3-5-2-6(11)8(4-7(5)15-9)20-22(18,19)10(12,13)14/h2-4,15H,1H3.
What are the key properties of (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate?
(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate has a molecular weight of 361.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57226053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).