[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate

C21H20F3NO7S2 — CID 71656620

IUPAC[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO7S2/c1-3-4-5-18-19(16-12-14(25-33(2,27)28)8-11-17(16)31-18)20(26)13-6-9-15(10-7-13)32-34(29,30)21(22,23)24/h6-12,25H,3-5H2,1-2H3
InChIKeyKTHGTIHOCNEAOR-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.61
Rot. Bonds9

About [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate

[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate (PubChem CID 71656620) has the molecular formula C21H20F3NO7S2 and a molecular weight of 519.52 g/mol. Its IUPAC name is [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
PubChem CID71656620
Molecular FormulaC21H20F3NO7S2
Molecular Weight519.52 g/mol
Exact Mass519.06
IUPAC Name[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO7S2/c1-3-4-5-18-19(16-12-14(25-33(2,27)28)8-11-17(16)31-18)20(26)13-6-9-15(10-7-13)32-34(29,30)21(22,23)24/h6-12,25H,3-5H2,1-2H3
InChIKeyKTHGTIHOCNEAOR-UHFFFAOYSA-N
XLogP4.61
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
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 [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate (CID 71656620) is [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KTHGTIHOCNEAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO7S2/c1-3-4-5-18-19(16-12-14(25-33(2,27)28)8-11-17(16)31-18)20(26)13-6-9-15(10-7-13)32-34(29,30)21(22,23)24/h6-12,25H,3-5H2,1-2H3.
What are the key properties of [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate?
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate has a molecular weight of 519.52 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 71656620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).