(4-aminophenyl) hydrogen sulfate;ethanesulfinate

C8H12NO6S2- — CID 70518098

IUPAC(4-aminophenyl) hydrogen sulfate;ethanesulfinate
SMILESCCS(=O)[O-].Nc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C6H7NO4S.C2H6O2S/c7-5-1-3-6(4-2-5)11-12(8,9)10;1-2-5(3)4/h1-4H,7H2,(H,8,9,10);2H2,1H3,(H,3,4)/p-1
InChIKeyHGMPOSZNKTVXIE-UHFFFAOYSA-M
MW282.32 g/mol
LogP0.34
Rot. Bonds3

About (4-aminophenyl) hydrogen sulfate;ethanesulfinate

(4-aminophenyl) hydrogen sulfate;ethanesulfinate (PubChem CID 70518098) has the molecular formula C8H12NO6S2- and a molecular weight of 282.32 g/mol. Its IUPAC name is (4-aminophenyl) hydrogen sulfate;ethanesulfinate.

Molecular Properties

Compound Name(4-aminophenyl) hydrogen sulfate;ethanesulfinate
PubChem CID70518098
Molecular FormulaC8H12NO6S2-
Molecular Weight282.32 g/mol
Exact Mass282.01
IUPAC Name(4-aminophenyl) hydrogen sulfate;ethanesulfinate
SMILESCCS(=O)[O-].Nc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C6H7NO4S.C2H6O2S/c7-5-1-3-6(4-2-5)11-12(8,9)10;1-2-5(3)4/h1-4H,7H2,(H,8,9,10);2H2,1H3,(H,3,4)/p-1
InChIKeyHGMPOSZNKTVXIE-UHFFFAOYSA-M
XLogP0.34
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) hydrogen sulfate;ethanesulfinate?
The IUPAC name of (4-aminophenyl) hydrogen sulfate;ethanesulfinate (CID 70518098) is (4-aminophenyl) hydrogen sulfate;ethanesulfinate.
What is the SMILES notation for (4-aminophenyl) hydrogen sulfate;ethanesulfinate?
The canonical SMILES for (4-aminophenyl) hydrogen sulfate;ethanesulfinate is CCS(=O)[O-].Nc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of (4-aminophenyl) hydrogen sulfate;ethanesulfinate?
The InChIKey is HGMPOSZNKTVXIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO4S.C2H6O2S/c7-5-1-3-6(4-2-5)11-12(8,9)10;1-2-5(3)4/h1-4H,7H2,(H,8,9,10);2H2,1H3,(H,3,4)/p-1.
What are the key properties of (4-aminophenyl) hydrogen sulfate;ethanesulfinate?
(4-aminophenyl) hydrogen sulfate;ethanesulfinate has a molecular weight of 282.32 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) hydrogen sulfate;ethanesulfinate is sourced from PubChem (CID 70518098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).