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3-[(Mesitylsulfonyl)amino]benzoic acid

PubChem CID
722713
Structure
3-[(Mesitylsulfonyl)amino]benzoic acid_small.png
3-[(Mesitylsulfonyl)amino]benzoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 3-[(mesitylsulfonyl)amino]benzoic acid
  • 3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic Acid
  • 300816-16-4
  • DTXSID801208760
  • AKOS002125457
Molecular Weight
319.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[(Mesitylsulfonyl)amino]benzoic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bes(2,4,6-triMe)-3Abz-OH
Sequence
X
HELM
PEPTIDE1{[Cc1cc(c(c(c1)C)S(=O)(=O)Nc2cccc(c2)C(=O)O)C]}$$$$
IUPAC
N-mesitylsulfonyl-3-aminobenzoic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C16H17NO4S/c1-10-7-11(2)15(12(3)8-10)22(20,21)17-14-6-4-5-13(9-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

MCZDFCRYKVPBEZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C16H17NO4S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 DSSTox Substance ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
319.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
319.08782920 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
319.08782920 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
91.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
487
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    3-[[(2,4,6-Trimethylphenyl)sulfonyl]amino]benzoic acid
    https://commonchemistry.cas.org/detail?cas_rn=300816-16-4
  2. EPA DSSTox
    3-[[(2,4,6-Trimethylphenyl)sulfonyl]amino]benzoic acid
    https://comptox.epa.gov/dashboard/DTXSID801208760
  3. PubChem
CONTENTS