4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid

C13H17NO5S — CID 2959664

IUPAC4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C13H17NO5S/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-8-11-3-2-6-19-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyPPYCNTFFDCZBAM-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.15
Rot. Bonds5

About 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid

4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 2959664) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID2959664
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C13H17NO5S/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-8-11-3-2-6-19-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyPPYCNTFFDCZBAM-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid (CID 2959664) is 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is PPYCNTFFDCZBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-8-11-3-2-6-19-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 2959664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).