3-amino-4-carboxybenzenesulfinate

C7H6NO4S- — CID 57010067

IUPAC3-amino-4-carboxybenzenesulfinate
SMILESNc1cc(S(=O)[O-])ccc1C(=O)O
InChIInChI=1S/C7H7NO4S/c8-6-3-4(13(11)12)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12)/p-1
InChIKeyJPXCAPLTNNDOEN-UHFFFAOYSA-M
MW200.20 g/mol
LogP0.20
Rot. Bonds2

About 3-amino-4-carboxybenzenesulfinate

3-amino-4-carboxybenzenesulfinate (PubChem CID 57010067) has the molecular formula C7H6NO4S- and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-amino-4-carboxybenzenesulfinate.

Molecular Properties

Compound Name3-amino-4-carboxybenzenesulfinate
PubChem CID57010067
Molecular FormulaC7H6NO4S-
Molecular Weight200.20 g/mol
Exact Mass200.00
IUPAC Name3-amino-4-carboxybenzenesulfinate
SMILESNc1cc(S(=O)[O-])ccc1C(=O)O
InChIInChI=1S/C7H7NO4S/c8-6-3-4(13(11)12)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12)/p-1
InChIKeyJPXCAPLTNNDOEN-UHFFFAOYSA-M
XLogP0.20
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
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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Related Compounds

3-carboxy-4-chlorobenzenesulfinate
CID 59706466
cesium 3-amino-4-carboxyphenolate
CID 23698247
tris(2-aminoterephthalic acid);iron
CID 146020005
4-amino-3-methylbenzenesulfinate
CID 57056703
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
3-carboxybenzenesulfinate;tungsten
CID 58105249
4-amino-3-ethylbenzenesulfinate
CID 174393942
2-amino-4-ethanethioylbenzoic acid
CID 174647999
2-amino-4-(2-methylprop-1-enyl)benzoic acid
CID 138696621
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-amino-4-(2-iodoethyl)benzoic acid
CID 150187722
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-carboxybenzenesulfinate?
The IUPAC name of 3-amino-4-carboxybenzenesulfinate (CID 57010067) is 3-amino-4-carboxybenzenesulfinate.
What is the SMILES notation for 3-amino-4-carboxybenzenesulfinate?
The canonical SMILES for 3-amino-4-carboxybenzenesulfinate is Nc1cc(S(=O)[O-])ccc1C(=O)O.
What is the InChIKey of 3-amino-4-carboxybenzenesulfinate?
The InChIKey is JPXCAPLTNNDOEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S/c8-6-3-4(13(11)12)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12)/p-1.
What are the key properties of 3-amino-4-carboxybenzenesulfinate?
3-amino-4-carboxybenzenesulfinate has a molecular weight of 200.20 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-carboxybenzenesulfinate is sourced from PubChem (CID 57010067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).