3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride

C12H10ClNO4S — CID 113399688

IUPAC3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride
SMILESN#Cc1oc2ccccc2c1OCCCS(=O)(=O)Cl
InChIInChI=1S/C12H10ClNO4S/c13-19(15,16)7-3-6-17-12-9-4-1-2-5-10(9)18-11(12)8-14/h1-2,4-5H,3,6-7H2
InChIKeyFVOPXHZKEGXQCZ-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.64
Rot. Bonds5

About 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride

3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride (PubChem CID 113399688) has the molecular formula C12H10ClNO4S and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride
PubChem CID113399688
Molecular FormulaC12H10ClNO4S
Molecular Weight299.73 g/mol
Exact Mass299.00
IUPAC Name3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride
SMILESN#Cc1oc2ccccc2c1OCCCS(=O)(=O)Cl
InChIInChI=1S/C12H10ClNO4S/c13-19(15,16)7-3-6-17-12-9-4-1-2-5-10(9)18-11(12)8-14/h1-2,4-5H,3,6-7H2
InChIKeyFVOPXHZKEGXQCZ-UHFFFAOYSA-N
XLogP2.64
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride?
The IUPAC name of 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride (CID 113399688) is 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride.
What is the SMILES notation for 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride?
The canonical SMILES for 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride is N#Cc1oc2ccccc2c1OCCCS(=O)(=O)Cl.
What is the InChIKey of 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride?
The InChIKey is FVOPXHZKEGXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S/c13-19(15,16)7-3-6-17-12-9-4-1-2-5-10(9)18-11(12)8-14/h1-2,4-5H,3,6-7H2.
What are the key properties of 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride?
3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride has a molecular weight of 299.73 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-1-benzofuran-3-yl)oxy]propane-1-sulfonyl chloride is sourced from PubChem (CID 113399688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).