methyl 4-(sulfamoylmethyl)benzoate

C9H11NO4S — CID 11817053

IUPACmethyl 4-(sulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C9H11NO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
InChIKeyUUHYOFJXOUVLGG-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.26
Rot. Bonds3

About methyl 4-(sulfamoylmethyl)benzoate

methyl 4-(sulfamoylmethyl)benzoate (PubChem CID 11817053) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 4-(sulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(sulfamoylmethyl)benzoate
PubChem CID11817053
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 4-(sulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C9H11NO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
InChIKeyUUHYOFJXOUVLGG-UHFFFAOYSA-N
XLogP0.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl terephthalate
CID 8441
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
Methyl 4-methylbenzoate
CID 7455
Colextran
CID 230181
Diethyl terephthalate
CID 12483
Methyl 2-(((aminocarbonyl)amino)sulfonyl)benzoate
CID 185403
Methyl 4-sulphamoylbenzoate
CID 89847
(2E)-3-(4-(methoxycarbonyl)phenyl)prop-2-enoic acid
CID 1472795
Diallyl terephthalate
CID 66102
Ethyl p-toluate
CID 66743
Benzoic acid, 3-(aminosulfonyl)-, methyl ester
CID 108836
Benzoic acid, 2-[(isocyanatosulfonyl)methyl]-, methyl ester
CID 158300

Frequently Asked Questions

What is the IUPAC name of methyl 4-(sulfamoylmethyl)benzoate?
The IUPAC name of methyl 4-(sulfamoylmethyl)benzoate (CID 11817053) is methyl 4-(sulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 4-(sulfamoylmethyl)benzoate?
The canonical SMILES for methyl 4-(sulfamoylmethyl)benzoate is COC(=O)c1ccc(CS(N)(=O)=O)cc1.
What is the InChIKey of methyl 4-(sulfamoylmethyl)benzoate?
The InChIKey is UUHYOFJXOUVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13).
What are the key properties of methyl 4-(sulfamoylmethyl)benzoate?
methyl 4-(sulfamoylmethyl)benzoate has a molecular weight of 229.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(sulfamoylmethyl)benzoate is sourced from PubChem (CID 11817053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).