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5-[Bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid

PubChem CID
4282577
Structure
5-[Bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid_small.png
5-[Bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 5-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
  • 637320-91-3
  • 5-(N,N-bis(2-hydroxyethyl)sulfamoyl)-2-methylbenzoic acid
  • 5-{[bis(2-hydroxyethyl)amino]sulfonyl}-2-methylbenzoic acid
  • MFCD04065557
Molecular Weight
303.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-14
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-[Bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C12H17NO6S/c1-9-2-3-10(8-11(9)12(16)17)20(18,19)13(4-6-14)5-7-15/h2-3,8,14-15H,4-7H2,1H3,(H,16,17)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VPKVVMTURZZXSE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N(CCO)CCO)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H17NO6S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
303.07765844 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
303.07765844 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
412
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS