methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate

C16H17NO5S2 — CID 2208882

IUPACmethyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C16H17NO5S2/c1-21-16(18)11-22-12-7-9-13(10-8-12)24(19,20)17-14-5-3-4-6-15(14)23-2/h3-10,17H,11H2,1-2H3
InChIKeyYZFMRJXHYVRLEA-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate

methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate (PubChem CID 2208882) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate
PubChem CID2208882
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Namemethyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C16H17NO5S2/c1-21-16(18)11-22-12-7-9-13(10-8-12)24(19,20)17-14-5-3-4-6-15(14)23-2/h3-10,17H,11H2,1-2H3
InChIKeyYZFMRJXHYVRLEA-UHFFFAOYSA-N
XLogP2.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate (CID 2208882) is methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1.
What is the InChIKey of methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
The InChIKey is YZFMRJXHYVRLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-21-16(18)11-22-12-7-9-13(10-8-12)24(19,20)17-14-5-3-4-6-15(14)23-2/h3-10,17H,11H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate?
methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate has a molecular weight of 367.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylsulfanylphenyl)sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 2208882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).