(5-amino-2-methylphenyl) sulfite

C7H8NO3S- — CID 57141431

IUPAC(5-amino-2-methylphenyl) sulfite
SMILESCc1ccc(N)cc1OS(=O)[O-]
InChIInChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)11-12(9)10/h2-4H,8H2,1H3,(H,9,10)/p-1
InChIKeyLRZVRWLLLGHSEH-UHFFFAOYSA-M
MW186.21 g/mol
LogP0.75
Rot. Bonds2

About (5-amino-2-methylphenyl) sulfite

(5-amino-2-methylphenyl) sulfite (PubChem CID 57141431) has the molecular formula C7H8NO3S- and a molecular weight of 186.21 g/mol. Its IUPAC name is (5-amino-2-methylphenyl) sulfite.

Molecular Properties

Compound Name(5-amino-2-methylphenyl) sulfite
PubChem CID57141431
Molecular FormulaC7H8NO3S-
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name(5-amino-2-methylphenyl) sulfite
SMILESCc1ccc(N)cc1OS(=O)[O-]
InChIInChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)11-12(9)10/h2-4H,8H2,1H3,(H,9,10)/p-1
InChIKeyLRZVRWLLLGHSEH-UHFFFAOYSA-M
XLogP0.75
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.75
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 (5-amino-2-methylphenyl) sulfite?
The IUPAC name of (5-amino-2-methylphenyl) sulfite (CID 57141431) is (5-amino-2-methylphenyl) sulfite.
What is the SMILES notation for (5-amino-2-methylphenyl) sulfite?
The canonical SMILES for (5-amino-2-methylphenyl) sulfite is Cc1ccc(N)cc1OS(=O)[O-].
What is the InChIKey of (5-amino-2-methylphenyl) sulfite?
The InChIKey is LRZVRWLLLGHSEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)11-12(9)10/h2-4H,8H2,1H3,(H,9,10)/p-1.
What are the key properties of (5-amino-2-methylphenyl) sulfite?
(5-amino-2-methylphenyl) sulfite has a molecular weight of 186.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl) sulfite is sourced from PubChem (CID 57141431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).