methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate

C17H17NO6S — CID 17391310

IUPACmethyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H17NO6S/c1-18(2)25(21,22)13-10-8-12(9-11-13)16(19)24-15-7-5-4-6-14(15)17(20)23-3/h4-11H,1-3H3
InChIKeyUHSOHSGPVQTJCI-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate

methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate (PubChem CID 17391310) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
PubChem CID17391310
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H17NO6S/c1-18(2)25(21,22)13-10-8-12(9-11-13)16(19)24-15-7-5-4-6-14(15)17(20)23-3/h4-11H,1-3H3
InChIKeyUHSOHSGPVQTJCI-UHFFFAOYSA-N
XLogP1.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-aminobenzoyl)oxybenzoate
CID 3031786
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
methyl 2-[[2-[4-(dimethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 2603679
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
(2-methoxycarbonylphenyl) pyridine-4-carboxylate
CID 786465
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3951980
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
(2-methoxycarbonylphenyl) 4-hydroxy-3-methoxybenzoate
CID 59397478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate?
The IUPAC name of methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate (CID 17391310) is methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate?
The canonical SMILES for methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate?
The InChIKey is UHSOHSGPVQTJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-18(2)25(21,22)13-10-8-12(9-11-13)16(19)24-15-7-5-4-6-14(15)17(20)23-3/h4-11H,1-3H3.
What are the key properties of methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate?
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate has a molecular weight of 363.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate is sourced from PubChem (CID 17391310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).