3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid

C13H17NO5S — CID 82725233

IUPAC3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
SMILESCC1OCCC1NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-9-12(5-6-19-9)14-20(17,18)8-10-3-2-4-11(7-10)13(15)16/h2-4,7,9,12,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyNLBNESXBLUAADI-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.98
Rot. Bonds5

About 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid

3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid (PubChem CID 82725233) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
PubChem CID82725233
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
SMILESCC1OCCC1NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO5S/c1-9-12(5-6-19-9)14-20(17,18)8-10-3-2-4-11(7-10)13(15)16/h2-4,7,9,12,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyNLBNESXBLUAADI-UHFFFAOYSA-N
XLogP0.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid
CID 114628915
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
3-[(2-methylcyclopentyl)methylsulfamoylmethyl]benzoic acid
CID 107416749
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
N-(2-cyclopropyloxolan-3-yl)-1-[3-(hydroxymethyl)phenyl]methanesulfonamide
CID 106001921
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid (CID 82725233) is 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid is CC1OCCC1NS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is NLBNESXBLUAADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-12(5-6-19-9)14-20(17,18)8-10-3-2-4-11(7-10)13(15)16/h2-4,7,9,12,14H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid?
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 82725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).