[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate

C13H15NO6S — CID 8763209

IUPAC[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1
InChIInChI=1S/C13H15NO6S/c1-14(2)21(17,18)10-5-3-4-9(8-10)12(15)20-11-6-7-19-13(11)16/h3-5,8,11H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyUYHAAMVUZMTHQC-NSHDSACASA-N
MW313.33 g/mol
LogP0.41
Rot. Bonds4

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

[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 8763209) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID8763209
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1
InChIInChI=1S/C13H15NO6S/c1-14(2)21(17,18)10-5-3-4-9(8-10)12(15)20-11-6-7-19-13(11)16/h3-5,8,11H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyUYHAAMVUZMTHQC-NSHDSACASA-N
XLogP0.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
CID 90246272
[(3S)-2-oxooxolan-3-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 8819135
(2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4794362
[(3R)-2-oxooxolan-3-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509169
[(3R)-2-oxooxolan-3-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 2463256
(2-oxooxolan-3-yl) 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 3903758
(2-oxooxolan-3-yl) 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 42899889
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 42915262
methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
CID 47066852
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate (CID 8763209) is [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is UYHAAMVUZMTHQC-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO6S/c1-14(2)21(17,18)10-5-3-4-9(8-10)12(15)20-11-6-7-19-13(11)16/h3-5,8,11H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate?
[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 313.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 8763209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).