(2-aminophenyl)methyl sulfite

C7H8NO3S- — CID 57291103

IUPAC(2-aminophenyl)methyl sulfite
SMILESNc1ccccc1COS(=O)[O-]
InChIInChI=1S/C7H9NO3S/c8-7-4-2-1-3-6(7)5-11-12(9)10/h1-4H,5,8H2,(H,9,10)/p-1
InChIKeyADHQAYXYGMKYJY-UHFFFAOYSA-M
MW186.21 g/mol
LogP0.58
Rot. Bonds3

About (2-aminophenyl)methyl sulfite

(2-aminophenyl)methyl sulfite (PubChem CID 57291103) has the molecular formula C7H8NO3S- and a molecular weight of 186.21 g/mol. Its IUPAC name is (2-aminophenyl)methyl sulfite.

Molecular Properties

Compound Name(2-aminophenyl)methyl sulfite
PubChem CID57291103
Molecular FormulaC7H8NO3S-
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name(2-aminophenyl)methyl sulfite
SMILESNc1ccccc1COS(=O)[O-]
InChIInChI=1S/C7H9NO3S/c8-7-4-2-1-3-6(7)5-11-12(9)10/h1-4H,5,8H2,(H,9,10)/p-1
InChIKeyADHQAYXYGMKYJY-UHFFFAOYSA-M
XLogP0.58
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)methyl sulfite?
The IUPAC name of (2-aminophenyl)methyl sulfite (CID 57291103) is (2-aminophenyl)methyl sulfite.
What is the SMILES notation for (2-aminophenyl)methyl sulfite?
The canonical SMILES for (2-aminophenyl)methyl sulfite is Nc1ccccc1COS(=O)[O-].
What is the InChIKey of (2-aminophenyl)methyl sulfite?
The InChIKey is ADHQAYXYGMKYJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S/c8-7-4-2-1-3-6(7)5-11-12(9)10/h1-4H,5,8H2,(H,9,10)/p-1.
What are the key properties of (2-aminophenyl)methyl sulfite?
(2-aminophenyl)methyl sulfite has a molecular weight of 186.21 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)methyl sulfite is sourced from PubChem (CID 57291103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).