(2-aminophenyl)sulfanyl hydrogen sulfate

C6H7NO4S2 — CID 141064483

IUPAC(2-aminophenyl)sulfanyl hydrogen sulfate
SMILESNc1ccccc1SOS(=O)(=O)O
InChIInChI=1S/C6H7NO4S2/c7-5-3-1-2-4-6(5)12-11-13(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKeyFRTZYUCCYSBKBT-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.10
Rot. Bonds3

About (2-aminophenyl)sulfanyl hydrogen sulfate

(2-aminophenyl)sulfanyl hydrogen sulfate (PubChem CID 141064483) has the molecular formula C6H7NO4S2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2-aminophenyl)sulfanyl hydrogen sulfate.

Molecular Properties

Compound Name(2-aminophenyl)sulfanyl hydrogen sulfate
PubChem CID141064483
Molecular FormulaC6H7NO4S2
Molecular Weight221.26 g/mol
Exact Mass220.98
IUPAC Name(2-aminophenyl)sulfanyl hydrogen sulfate
SMILESNc1ccccc1SOS(=O)(=O)O
InChIInChI=1S/C6H7NO4S2/c7-5-3-1-2-4-6(5)12-11-13(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKeyFRTZYUCCYSBKBT-UHFFFAOYSA-N
XLogP1.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)sulfanyl hydrogen sulfate?
The IUPAC name of (2-aminophenyl)sulfanyl hydrogen sulfate (CID 141064483) is (2-aminophenyl)sulfanyl hydrogen sulfate.
What is the SMILES notation for (2-aminophenyl)sulfanyl hydrogen sulfate?
The canonical SMILES for (2-aminophenyl)sulfanyl hydrogen sulfate is Nc1ccccc1SOS(=O)(=O)O.
What is the InChIKey of (2-aminophenyl)sulfanyl hydrogen sulfate?
The InChIKey is FRTZYUCCYSBKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4S2/c7-5-3-1-2-4-6(5)12-11-13(8,9)10/h1-4H,7H2,(H,8,9,10).
What are the key properties of (2-aminophenyl)sulfanyl hydrogen sulfate?
(2-aminophenyl)sulfanyl hydrogen sulfate has a molecular weight of 221.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)sulfanyl hydrogen sulfate is sourced from PubChem (CID 141064483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).