1-carboxy-2-(sulfinatoamino)benzene

C7H6NO4S- — CID 22718755

IUPAC1-carboxy-2-(sulfinatoamino)benzene
SMILESO=C(O)c1ccccc1NS(=O)[O-]
InChIInChI=1S/C7H7NO4S/c9-7(10)5-3-1-2-4-6(5)8-13(11)12/h1-4,8H,(H,9,10)(H,11,12)/p-1
InChIKeyNGIXXBBKFOVSRX-UHFFFAOYSA-M
MW200.20 g/mol
LogP0.59
Rot. Bonds3

About 1-carboxy-2-(sulfinatoamino)benzene

1-carboxy-2-(sulfinatoamino)benzene (PubChem CID 22718755) has the molecular formula C7H6NO4S- and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-carboxy-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-carboxy-2-(sulfinatoamino)benzene
PubChem CID22718755
Molecular FormulaC7H6NO4S-
Molecular Weight200.20 g/mol
Exact Mass200.00
IUPAC Name1-carboxy-2-(sulfinatoamino)benzene
SMILESO=C(O)c1ccccc1NS(=O)[O-]
InChIInChI=1S/C7H7NO4S/c9-7(10)5-3-1-2-4-6(5)8-13(11)12/h1-4,8H,(H,9,10)(H,11,12)/p-1
InChIKeyNGIXXBBKFOVSRX-UHFFFAOYSA-M
XLogP0.59
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxycarbonyl-2-(sulfinatoamino)benzene
CID 174398952
(2-carboxyanilino)methyl sulfite
CID 174621214
CID 66717184
CID 66717184
2-hydrazinylbenzoic acid;hydron;chloride
CID 51064113
1-sulfanyl-2-(sulfinatoamino)benzene
CID 130345162
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
CID 170843062
CID 170843062
1-benzoyl-2-(sulfinoamino)benzene
CID 23299444
sodium;2-carboxyphenolate;hydrogen sulfite
CID 54679050
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 1-carboxy-2-(sulfinatoamino)benzene?
The IUPAC name of 1-carboxy-2-(sulfinatoamino)benzene (CID 22718755) is 1-carboxy-2-(sulfinatoamino)benzene.
What is the SMILES notation for 1-carboxy-2-(sulfinatoamino)benzene?
The canonical SMILES for 1-carboxy-2-(sulfinatoamino)benzene is O=C(O)c1ccccc1NS(=O)[O-].
What is the InChIKey of 1-carboxy-2-(sulfinatoamino)benzene?
The InChIKey is NGIXXBBKFOVSRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S/c9-7(10)5-3-1-2-4-6(5)8-13(11)12/h1-4,8H,(H,9,10)(H,11,12)/p-1.
What are the key properties of 1-carboxy-2-(sulfinatoamino)benzene?
1-carboxy-2-(sulfinatoamino)benzene has a molecular weight of 200.20 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-2-(sulfinatoamino)benzene is sourced from PubChem (CID 22718755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).