2,5-diaminobenzenesulfinate

C6H7N2O2S- — CID 57291040

IUPAC2,5-diaminobenzenesulfinate
SMILESNc1ccc(N)c(S(=O)[O-])c1
InChIInChI=1S/C6H8N2O2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,7-8H2,(H,9,10)/p-1
InChIKeyBCFVJRDQWLJNJS-UHFFFAOYSA-M
MW171.20 g/mol
LogP0.09
Rot. Bonds1

About 2,5-diaminobenzenesulfinate

2,5-diaminobenzenesulfinate (PubChem CID 57291040) has the molecular formula C6H7N2O2S- and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,5-diaminobenzenesulfinate.

Molecular Properties

Compound Name2,5-diaminobenzenesulfinate
PubChem CID57291040
Molecular FormulaC6H7N2O2S-
Molecular Weight171.20 g/mol
Exact Mass171.02
IUPAC Name2,5-diaminobenzenesulfinate
SMILESNc1ccc(N)c(S(=O)[O-])c1
InChIInChI=1S/C6H8N2O2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,7-8H2,(H,9,10)/p-1
InChIKeyBCFVJRDQWLJNJS-UHFFFAOYSA-M
XLogP0.09
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.09
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

2-aminobenzenesulfinate;4-methylaniline
CID 175436586
lithium (2,5-diaminophenyl) sulfite
CID 175298069
2-amino-4-fluorobenzenesulfinate
CID 174459431
sodium 4-amino-5-hydroxynaphthalene-1-sulfinate
CID 140800461
4-methyl-3-methylsulfinylaniline
CID 79006286
4-amino-3-methylbenzenesulfinate
CID 57056703
2-(2,5-diaminophenyl)benzene-1,4-diamine
CID 18371580
lithium 4-aminopyridine-2-sulfinate
CID 154727201
lithium 2,5-diaminobenzenesulfonate
CID 101305300
4-amino-3-ethylbenzenesulfinate
CID 174393942
sodium 2,5-diaminobenzoate
CID 172707427
4-aminobenzene-1,3-disulfinic acid
CID 175010618

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminobenzenesulfinate?
The IUPAC name of 2,5-diaminobenzenesulfinate (CID 57291040) is 2,5-diaminobenzenesulfinate.
What is the SMILES notation for 2,5-diaminobenzenesulfinate?
The canonical SMILES for 2,5-diaminobenzenesulfinate is Nc1ccc(N)c(S(=O)[O-])c1.
What is the InChIKey of 2,5-diaminobenzenesulfinate?
The InChIKey is BCFVJRDQWLJNJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,7-8H2,(H,9,10)/p-1.
What are the key properties of 2,5-diaminobenzenesulfinate?
2,5-diaminobenzenesulfinate has a molecular weight of 171.20 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzenesulfinate is sourced from PubChem (CID 57291040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).