1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene

C13H11N2O4S- — CID 58033473

IUPAC1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene
SMILESNc1cc(C(=O)O)cc(NS(=O)[O-])c1-c1ccccc1
InChIInChI=1S/C13H12N2O4S/c14-10-6-9(13(16)17)7-11(15-20(18)19)12(10)8-4-2-1-3-5-8/h1-7,15H,14H2,(H,16,17)(H,18,19)/p-1
InChIKeyPQDGDAIJBZYNFP-UHFFFAOYSA-M
MW291.31 g/mol
LogP1.84
Rot. Bonds4

About 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene

1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene (PubChem CID 58033473) has the molecular formula C13H11N2O4S- and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene
PubChem CID58033473
Molecular FormulaC13H11N2O4S-
Molecular Weight291.31 g/mol
Exact Mass291.04
IUPAC Name1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene
SMILESNc1cc(C(=O)O)cc(NS(=O)[O-])c1-c1ccccc1
InChIInChI=1S/C13H12N2O4S/c14-10-6-9(13(16)17)7-11(15-20(18)19)12(10)8-4-2-1-3-5-8/h1-7,15H,14H2,(H,16,17)(H,18,19)/p-1
InChIKeyPQDGDAIJBZYNFP-UHFFFAOYSA-M
XLogP1.84
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene?
The IUPAC name of 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene (CID 58033473) is 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene.
What is the SMILES notation for 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene?
The canonical SMILES for 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene is Nc1cc(C(=O)O)cc(NS(=O)[O-])c1-c1ccccc1.
What is the InChIKey of 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene?
The InChIKey is PQDGDAIJBZYNFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O4S/c14-10-6-9(13(16)17)7-11(15-20(18)19)12(10)8-4-2-1-3-5-8/h1-7,15H,14H2,(H,16,17)(H,18,19)/p-1.
What are the key properties of 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene?
1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene has a molecular weight of 291.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene is sourced from PubChem (CID 58033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).