bis(2-aminophenol);sulfuric acid

C12H16N2O6S — CID 91658960

IUPACbis(2-aminophenol);sulfuric acid
SMILESNc1ccccc1O.Nc1ccccc1O.O=S(=O)(O)O
InChIInChI=1S/2C6H7NO.H2O4S/c2*7-5-3-1-2-4-6(5)8;1-5(2,3)4/h2*1-4,8H,7H2;(H2,1,2,3,4)
InChIKeySHUIDGXTJAQFJO-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.30
Rot. Bonds

About bis(2-aminophenol);sulfuric acid

bis(2-aminophenol);sulfuric acid (PubChem CID 91658960) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is bis(2-aminophenol);sulfuric acid.

Molecular Properties

Compound Namebis(2-aminophenol);sulfuric acid
PubChem CID91658960
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Namebis(2-aminophenol);sulfuric acid
SMILESNc1ccccc1O.Nc1ccccc1O.O=S(=O)(O)O
InChIInChI=1S/2C6H7NO.H2O4S/c2*7-5-3-1-2-4-6(5)8;1-5(2,3)4/h2*1-4,8H,7H2;(H2,1,2,3,4)
InChIKeySHUIDGXTJAQFJO-UHFFFAOYSA-N
XLogP1.30
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.33
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminophenol);sulfuric acid?
The IUPAC name of bis(2-aminophenol);sulfuric acid (CID 91658960) is bis(2-aminophenol);sulfuric acid.
What is the SMILES notation for bis(2-aminophenol);sulfuric acid?
The canonical SMILES for bis(2-aminophenol);sulfuric acid is Nc1ccccc1O.Nc1ccccc1O.O=S(=O)(O)O.
What is the InChIKey of bis(2-aminophenol);sulfuric acid?
The InChIKey is SHUIDGXTJAQFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NO.H2O4S/c2*7-5-3-1-2-4-6(5)8;1-5(2,3)4/h2*1-4,8H,7H2;(H2,1,2,3,4).
What are the key properties of bis(2-aminophenol);sulfuric acid?
bis(2-aminophenol);sulfuric acid has a molecular weight of 316.33 g/mol, XLogP of 1.30, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminophenol);sulfuric acid is sourced from PubChem (CID 91658960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).