[(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate

C10H10F3NO4S — CID 139425125

IUPAC[(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC1Oc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@@H]1N
InChIInChI=1S/C10H10F3NO4S/c1-5-9(14)7-3-2-6(4-8(7)17-5)18-19(15,16)10(11,12)13/h2-5,9H,14H2,1H3/t5?,9-/m1/s1
InChIKeyNLOMSGWDIXNBAK-OLAZFDQMSA-N
MW297.25 g/mol
LogP1.70
Rot. Bonds2

About [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate

[(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (PubChem CID 139425125) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
PubChem CID139425125
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name[(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCC1Oc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@@H]1N
InChIInChI=1S/C10H10F3NO4S/c1-5-9(14)7-3-2-6(4-8(7)17-5)18-19(15,16)10(11,12)13/h2-5,9H,14H2,1H3/t5?,9-/m1/s1
InChIKeyNLOMSGWDIXNBAK-OLAZFDQMSA-N
XLogP1.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.70
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 [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate (CID 139425125) is [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is CC1Oc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@@H]1N.
What is the InChIKey of [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
The InChIKey is NLOMSGWDIXNBAK-OLAZFDQMSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-5-9(14)7-3-2-6(4-8(7)17-5)18-19(15,16)10(11,12)13/h2-5,9H,14H2,1H3/t5?,9-/m1/s1.
What are the key properties of [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate?
[(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate has a molecular weight of 297.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-2-methyl-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139425125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).