methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate

C12H13NO6S — CID 47066852

IUPACmethyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N[C@H]2CCOC2=O)c1
InChIInChI=1S/C12H13NO6S/c1-18-11(14)8-3-2-4-9(7-8)20(16,17)13-10-5-6-19-12(10)15/h2-4,7,10,13H,5-6H2,1H3/t10-/m0/s1
InChIKeyPTHOVFPJIHZSRV-JTQLQIEISA-N
MW299.30 g/mol
LogP0.07
Rot. Bonds4

About methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate

methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate (PubChem CID 47066852) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
PubChem CID47066852
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N[C@H]2CCOC2=O)c1
InChIInChI=1S/C12H13NO6S/c1-18-11(14)8-3-2-4-9(7-8)20(16,17)13-10-5-6-19-12(10)15/h2-4,7,10,13H,5-6H2,1H3/t10-/m0/s1
InChIKeyPTHOVFPJIHZSRV-JTQLQIEISA-N
XLogP0.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43822814
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 100692122
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
4-[(2-oxooxolan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 65416177
3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
CID 90246272
[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 8763209
methyl 3-methylsulfonylbenzoate
CID 6432252
(2-oxooxolan-3-yl) 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 3903758
[(3R)-2-oxooxolan-3-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 2463256
methyl 3-[(2-cyclopentylacetyl)sulfamoyl]benzoate
CID 51099382
4-ethoxy-N-[4-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]phenyl]benzamide
CID 78318533

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate (CID 47066852) is methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N[C@H]2CCOC2=O)c1.
What is the InChIKey of methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate?
The InChIKey is PTHOVFPJIHZSRV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO6S/c1-18-11(14)8-3-2-4-9(7-8)20(16,17)13-10-5-6-19-12(10)15/h2-4,7,10,13H,5-6H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate?
methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate has a molecular weight of 299.30 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 47066852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).