1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene

C8H9N2O4S- — CID 168756210

IUPAC1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene
SMILESNCc1ccc(C(=O)O)cc1NS(=O)[O-]
InChIInChI=1S/C8H10N2O4S/c9-4-6-2-1-5(8(11)12)3-7(6)10-15(13)14/h1-3,10H,4,9H2,(H,11,12)(H,13,14)/p-1
InChIKeyRIVMQGOOPZAJAM-UHFFFAOYSA-M
MW229.24 g/mol
LogP0.05
Rot. Bonds4

About 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene

1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene (PubChem CID 168756210) has the molecular formula C8H9N2O4S- and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene
PubChem CID168756210
Molecular FormulaC8H9N2O4S-
Molecular Weight229.24 g/mol
Exact Mass229.03
IUPAC Name1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene
SMILESNCc1ccc(C(=O)O)cc1NS(=O)[O-]
InChIInChI=1S/C8H10N2O4S/c9-4-6-2-1-5(8(11)12)3-7(6)10-15(13)14/h1-3,10H,4,9H2,(H,11,12)(H,13,14)/p-1
InChIKeyRIVMQGOOPZAJAM-UHFFFAOYSA-M
XLogP0.05
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
4-acetamido-3-(aminomethyl)benzoic acid
CID 19359198
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene
CID 69098891
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270
1-carboxy-2-(sulfinatoamino)benzene
CID 22718755
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene
CID 57120740
5-carboxy-1-nitro-2-phenylsulfanyl-3-(sulfinatoamino)benzene
CID 58033603
4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
CID 119031649
4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine
CID 58033652

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene?
The IUPAC name of 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene (CID 168756210) is 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene.
What is the SMILES notation for 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene?
The canonical SMILES for 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene is NCc1ccc(C(=O)O)cc1NS(=O)[O-].
What is the InChIKey of 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene?
The InChIKey is RIVMQGOOPZAJAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O4S/c9-4-6-2-1-5(8(11)12)3-7(6)10-15(13)14/h1-3,10H,4,9H2,(H,11,12)(H,13,14)/p-1.
What are the key properties of 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene?
1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene has a molecular weight of 229.24 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene is sourced from PubChem (CID 168756210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).