2-aminobenzenesulfonate

C6H6NO3S- — CID 5460186

IUPAC2-aminobenzenesulfonate
SMILESNc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1
InChIKeyZMCHBSMFKQYNKA-UHFFFAOYSA-M
MW172.19 g/mol
LogP0.17
Rot. Bonds1

About 2-aminobenzenesulfonate

2-aminobenzenesulfonate (PubChem CID 5460186) has the molecular formula C6H6NO3S- and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-aminobenzenesulfonate.

Molecular Properties

Compound Name2-aminobenzenesulfonate
PubChem CID5460186
Molecular FormulaC6H6NO3S-
Molecular Weight172.19 g/mol
Exact Mass172.01
IUPAC Name2-aminobenzenesulfonate
SMILESNc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1
InChIKeyZMCHBSMFKQYNKA-UHFFFAOYSA-M
XLogP0.17
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenesulfonate?
The IUPAC name of 2-aminobenzenesulfonate (CID 5460186) is 2-aminobenzenesulfonate.
What is the SMILES notation for 2-aminobenzenesulfonate?
The canonical SMILES for 2-aminobenzenesulfonate is Nc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-aminobenzenesulfonate?
The InChIKey is ZMCHBSMFKQYNKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1.
What are the key properties of 2-aminobenzenesulfonate?
2-aminobenzenesulfonate has a molecular weight of 172.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenesulfonate is sourced from PubChem (CID 5460186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).