bis(3-aminobenzenesulfonic acid);sulfane

C12H16N2O6S3 — CID 175800902

IUPACbis(3-aminobenzenesulfonic acid);sulfane
SMILESNc1cccc(S(=O)(=O)O)c1.Nc1cccc(S(=O)(=O)O)c1.S
InChIInChI=1S/2C6H7NO3S.H2S/c2*7-5-2-1-3-6(4-5)11(8,9)10;/h2*1-4H,7H2,(H,8,9,10);1H2
InChIKeyJJJLDIBGFMGRPG-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.14
Rot. Bonds2

About bis(3-aminobenzenesulfonic acid);sulfane

bis(3-aminobenzenesulfonic acid);sulfane (PubChem CID 175800902) has the molecular formula C12H16N2O6S3 and a molecular weight of 380.47 g/mol. Its IUPAC name is bis(3-aminobenzenesulfonic acid);sulfane.

Molecular Properties

Compound Namebis(3-aminobenzenesulfonic acid);sulfane
PubChem CID175800902
Molecular FormulaC12H16N2O6S3
Molecular Weight380.47 g/mol
Exact Mass380.02
IUPAC Namebis(3-aminobenzenesulfonic acid);sulfane
SMILESNc1cccc(S(=O)(=O)O)c1.Nc1cccc(S(=O)(=O)O)c1.S
InChIInChI=1S/2C6H7NO3S.H2S/c2*7-5-2-1-3-6(4-5)11(8,9)10;/h2*1-4H,7H2,(H,8,9,10);1H2
InChIKeyJJJLDIBGFMGRPG-UHFFFAOYSA-N
XLogP1.14
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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potassium 3-aminobenzenesulfonate
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CID 159296954
2-amino-5-(3-aminophenyl)sulfonylphenol
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3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
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CID 88586516
3-(4-aminoanilino)benzenesulfonic acid
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CID 131877005
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CID 163532590
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Frequently Asked Questions

What is the IUPAC name of bis(3-aminobenzenesulfonic acid);sulfane?
The IUPAC name of bis(3-aminobenzenesulfonic acid);sulfane (CID 175800902) is bis(3-aminobenzenesulfonic acid);sulfane.
What is the SMILES notation for bis(3-aminobenzenesulfonic acid);sulfane?
The canonical SMILES for bis(3-aminobenzenesulfonic acid);sulfane is Nc1cccc(S(=O)(=O)O)c1.Nc1cccc(S(=O)(=O)O)c1.S.
What is the InChIKey of bis(3-aminobenzenesulfonic acid);sulfane?
The InChIKey is JJJLDIBGFMGRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NO3S.H2S/c2*7-5-2-1-3-6(4-5)11(8,9)10;/h2*1-4H,7H2,(H,8,9,10);1H2.
What are the key properties of bis(3-aminobenzenesulfonic acid);sulfane?
bis(3-aminobenzenesulfonic acid);sulfane has a molecular weight of 380.47 g/mol, XLogP of 1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminobenzenesulfonic acid);sulfane is sourced from PubChem (CID 175800902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).