(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate

C13H19NO6S — CID 54246213

IUPAC(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate
SMILESCCOC1Oc2ccc(OS(=O)(=O)ONC)cc2C1(C)C
InChIInChI=1S/C13H19NO6S/c1-5-17-12-13(2,3)10-8-9(6-7-11(10)18-12)19-21(15,16)20-14-4/h6-8,12,14H,5H2,1-4H3
InChIKeyQTLIPOVDMOEWKP-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.49
Rot. Bonds6

About (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate

(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate (PubChem CID 54246213) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate.

Molecular Properties

Compound Name(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate
PubChem CID54246213
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate
SMILESCCOC1Oc2ccc(OS(=O)(=O)ONC)cc2C1(C)C
InChIInChI=1S/C13H19NO6S/c1-5-17-12-13(2,3)10-8-9(6-7-11(10)18-12)19-21(15,16)20-14-4/h6-8,12,14H,5H2,1-4H3
InChIKeyQTLIPOVDMOEWKP-UHFFFAOYSA-N
XLogP1.49
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate?
The IUPAC name of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate (CID 54246213) is (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate.
What is the SMILES notation for (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate?
The canonical SMILES for (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate is CCOC1Oc2ccc(OS(=O)(=O)ONC)cc2C1(C)C.
What is the InChIKey of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate?
The InChIKey is QTLIPOVDMOEWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-5-17-12-13(2,3)10-8-9(6-7-11(10)18-12)19-21(15,16)20-14-4/h6-8,12,14H,5H2,1-4H3.
What are the key properties of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate?
(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate has a molecular weight of 317.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methylamino sulfate is sourced from PubChem (CID 54246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).