3-aminobenzenesulfonic acid;azane

C6H10N2O3S — CID 173113808

IUPAC3-aminobenzenesulfonic acid;azane
SMILESN.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H7NO3S.H3N/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);1H3
InChIKeyQKGHBSWZOZPPRH-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.68
Rot. Bonds1

About 3-aminobenzenesulfonic acid;azane

3-aminobenzenesulfonic acid;azane (PubChem CID 173113808) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid;azane.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid;azane
PubChem CID173113808
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name3-aminobenzenesulfonic acid;azane
SMILESN.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H7NO3S.H3N/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);1H3
InChIKeyQKGHBSWZOZPPRH-UHFFFAOYSA-N
XLogP0.68
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.68
H-Bond Donors ≤ 53
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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Related Compounds

bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
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3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid
CID 142851571
potassium 3-aminobenzenesulfonate
CID 23716245
CID 159296954
CID 159296954
2-amino-5-(3-aminophenyl)sulfonylphenol
CID 23106831
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
CID 88586516
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
CID 131877005
CID 131877005
4-aminobenzenesulfonic acid;aniline
CID 163532590
3-(2-ethylsulfonylethylsulfonyl)aniline
CID 81180203

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenesulfonic acid;azane?
The IUPAC name of 3-aminobenzenesulfonic acid;azane (CID 173113808) is 3-aminobenzenesulfonic acid;azane.
What is the SMILES notation for 3-aminobenzenesulfonic acid;azane?
The canonical SMILES for 3-aminobenzenesulfonic acid;azane is N.Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid;azane?
The InChIKey is QKGHBSWZOZPPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.H3N/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);1H3.
What are the key properties of 3-aminobenzenesulfonic acid;azane?
3-aminobenzenesulfonic acid;azane has a molecular weight of 190.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenesulfonic acid;azane is sourced from PubChem (CID 173113808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).