2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate

C14H12NO4S- — CID 138110961

IUPAC2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1/N=C1\CCCc2occc21
InChIInChI=1S/C14H13NO4S/c16-20(17,18)14-7-2-1-4-12(14)15-11-5-3-6-13-10(11)8-9-19-13/h1-2,4,7-9H,3,5-6H2,(H,16,17,18)/p-1/b15-11+
InChIKeyGLKWSDRHAPWERX-RVDMUPIBSA-M
MW290.32 g/mol
LogP2.64
Rot. Bonds2

About 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate

2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate (PubChem CID 138110961) has the molecular formula C14H12NO4S- and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate
PubChem CID138110961
Molecular FormulaC14H12NO4S-
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1/N=C1\CCCc2occc21
InChIInChI=1S/C14H13NO4S/c16-20(17,18)14-7-2-1-4-12(14)15-11-5-3-6-13-10(11)8-9-19-13/h1-2,4,7-9H,3,5-6H2,(H,16,17,18)/p-1/b15-11+
InChIKeyGLKWSDRHAPWERX-RVDMUPIBSA-M
XLogP2.64
TPSA82.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate?
The IUPAC name of 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate (CID 138110961) is 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate.
What is the SMILES notation for 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate?
The canonical SMILES for 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate is O=S(=O)([O-])c1ccccc1/N=C1\CCCc2occc21.
What is the InChIKey of 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate?
The InChIKey is GLKWSDRHAPWERX-RVDMUPIBSA-M. The full InChI is InChI=1S/C14H13NO4S/c16-20(17,18)14-7-2-1-4-12(14)15-11-5-3-6-13-10(11)8-9-19-13/h1-2,4,7-9H,3,5-6H2,(H,16,17,18)/p-1/b15-11+.
What are the key properties of 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate?
2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate has a molecular weight of 290.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate is sourced from PubChem (CID 138110961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).