2-[[amino(carboxy)amino]methyl]benzenesulfonic acid

C8H10N2O5S — CID 155320121

IUPAC2-[[amino(carboxy)amino]methyl]benzenesulfonic acid
SMILESNN(Cc1ccccc1S(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O5S/c9-10(8(11)12)5-6-3-1-2-4-7(6)16(13,14)15/h1-4H,5,9H2,(H,11,12)(H,13,14,15)
InChIKeyLLCCFDBHZKDKCA-UHFFFAOYSA-N
MW246.24 g/mol
LogP0.29
Rot. Bonds3

About 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid

2-[[amino(carboxy)amino]methyl]benzenesulfonic acid (PubChem CID 155320121) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[amino(carboxy)amino]methyl]benzenesulfonic acid
PubChem CID155320121
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-[[amino(carboxy)amino]methyl]benzenesulfonic acid
SMILESNN(Cc1ccccc1S(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O5S/c9-10(8(11)12)5-6-3-1-2-4-7(6)16(13,14)15/h1-4H,5,9H2,(H,11,12)(H,13,14,15)
InChIKeyLLCCFDBHZKDKCA-UHFFFAOYSA-N
XLogP0.29
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

amino(benzyl)carbamic acid
CID 18704089
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
benzoic acid;2-(chloromethyl)benzenesulfonic acid
CID 88766672
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(diphenylphosphanylmethyl)benzenesulfonic acid
CID 59163444
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid
CID 175173653
benzene;2-fluorobenzenesulfonic acid
CID 174946544
2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid
CID 169384301

Frequently Asked Questions

What is the IUPAC name of 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid (CID 155320121) is 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid is NN(Cc1ccccc1S(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid?
The InChIKey is LLCCFDBHZKDKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c9-10(8(11)12)5-6-3-1-2-4-7(6)16(13,14)15/h1-4H,5,9H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid?
2-[[amino(carboxy)amino]methyl]benzenesulfonic acid has a molecular weight of 246.24 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(carboxy)amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 155320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).