sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate

C16H15NNaO8S2+ — CID 21124986

IUPACsodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NS(=O)(=O)c2cccc(C(=O)OC)c2)c1.[Na+]
InChIInChI=1S/C16H15NO8S2.Na/c1-24-15(18)11-5-3-7-13(9-11)26(20,21)17-27(22,23)14-8-4-6-12(10-14)16(19)25-2;/h3-10,17H,1-2H3;/q;+1
InChIKeyGTAQYXJTEZIISC-UHFFFAOYSA-N
MW436.42 g/mol
LogP-2.07
Rot. Bonds6

About sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate

sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate (PubChem CID 21124986) has the molecular formula C16H15NNaO8S2+ and a molecular weight of 436.42 g/mol. Its IUPAC name is sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate.

Molecular Properties

Compound Namesodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
PubChem CID21124986
Molecular FormulaC16H15NNaO8S2+
Molecular Weight436.42 g/mol
Exact Mass436.01
IUPAC Namesodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NS(=O)(=O)c2cccc(C(=O)OC)c2)c1.[Na+]
InChIInChI=1S/C16H15NO8S2.Na/c1-24-15(18)11-5-3-7-13(9-11)26(20,21)17-27(22,23)14-8-4-6-12(10-14)16(19)25-2;/h3-10,17H,1-2H3;/q;+1
InChIKeyGTAQYXJTEZIISC-UHFFFAOYSA-N
XLogP-2.07
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-[(2-iodophenyl)sulfamoyl]benzoate
CID 31699712
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
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Frequently Asked Questions

What is the IUPAC name of sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
The IUPAC name of sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate (CID 21124986) is sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate.
What is the SMILES notation for sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
The canonical SMILES for sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NS(=O)(=O)c2cccc(C(=O)OC)c2)c1.[Na+].
What is the InChIKey of sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
The InChIKey is GTAQYXJTEZIISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO8S2.Na/c1-24-15(18)11-5-3-7-13(9-11)26(20,21)17-27(22,23)14-8-4-6-12(10-14)16(19)25-2;/h3-10,17H,1-2H3;/q;+1.
What are the key properties of sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate?
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate has a molecular weight of 436.42 g/mol, XLogP of -2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate is sourced from PubChem (CID 21124986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).