methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate

C16H15NO7S — CID 1082971

IUPACmethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO7S/c1-21-16(18)9-22-12-3-5-13(6-4-12)25(19,20)17-11-2-7-14-15(8-11)24-10-23-14/h2-8,17H,9-10H2,1H3
InChIKeySASXSAZGEGVRQM-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.77
Rot. Bonds6

About methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate

methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate (PubChem CID 1082971) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate
PubChem CID1082971
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Namemethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO7S/c1-21-16(18)9-22-12-3-5-13(6-4-12)25(19,20)17-11-2-7-14-15(8-11)24-10-23-14/h2-8,17H,9-10H2,1H3
InChIKeySASXSAZGEGVRQM-UHFFFAOYSA-N
XLogP1.77
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate (CID 1082971) is methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
The InChIKey is SASXSAZGEGVRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S/c1-21-16(18)9-22-12-3-5-13(6-4-12)25(19,20)17-11-2-7-14-15(8-11)24-10-23-14/h2-8,17H,9-10H2,1H3.
What are the key properties of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate has a molecular weight of 365.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate is sourced from PubChem (CID 1082971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).