2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid

C13H15NO6S — CID 65416396

IUPAC2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC2CCOC2=O)cc1C(=O)O
InChIInChI=1S/C13H15NO6S/c1-7-5-8(2)11(6-9(7)12(15)16)21(18,19)14-10-3-4-20-13(10)17/h5-6,10,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyMNVCNOVSTYMGJN-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.60
Rot. Bonds4

About 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid

2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid (PubChem CID 65416396) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid
PubChem CID65416396
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC2CCOC2=O)cc1C(=O)O
InChIInChI=1S/C13H15NO6S/c1-7-5-8(2)11(6-9(7)12(15)16)21(18,19)14-10-3-4-20-13(10)17/h5-6,10,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyMNVCNOVSTYMGJN-UHFFFAOYSA-N
XLogP0.60
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid (CID 65416396) is 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid is Cc1cc(C)c(S(=O)(=O)NC2CCOC2=O)cc1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is MNVCNOVSTYMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-7-5-8(2)11(6-9(7)12(15)16)21(18,19)14-10-3-4-20-13(10)17/h5-6,10,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid?
2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 313.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2-oxooxolan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 65416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).