2-aminobenzenesulfinate;4-methylaniline

C13H15N2O2S- — CID 175436586

IUPAC2-aminobenzenesulfinate;4-methylaniline
SMILESCc1ccc(N)cc1.Nc1ccccc1S(=O)[O-]
InChIInChI=1S/C7H9N.C6H7NO2S/c1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)10(8)9/h2-5H,8H2,1H3;1-4H,7H2,(H,8,9)/p-1
InChIKeyCMJGMHSRNGXWEV-UHFFFAOYSA-M
MW263.34 g/mol
LogP2.08
Rot. Bonds1

About 2-aminobenzenesulfinate;4-methylaniline

2-aminobenzenesulfinate;4-methylaniline (PubChem CID 175436586) has the molecular formula C13H15N2O2S- and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-aminobenzenesulfinate;4-methylaniline.

Molecular Properties

Compound Name2-aminobenzenesulfinate;4-methylaniline
PubChem CID175436586
Molecular FormulaC13H15N2O2S-
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name2-aminobenzenesulfinate;4-methylaniline
SMILESCc1ccc(N)cc1.Nc1ccccc1S(=O)[O-]
InChIInChI=1S/C7H9N.C6H7NO2S/c1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)10(8)9/h2-5H,8H2,1H3;1-4H,7H2,(H,8,9)/p-1
InChIKeyCMJGMHSRNGXWEV-UHFFFAOYSA-M
XLogP2.08
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenesulfinate;4-methylaniline?
The IUPAC name of 2-aminobenzenesulfinate;4-methylaniline (CID 175436586) is 2-aminobenzenesulfinate;4-methylaniline.
What is the SMILES notation for 2-aminobenzenesulfinate;4-methylaniline?
The canonical SMILES for 2-aminobenzenesulfinate;4-methylaniline is Cc1ccc(N)cc1.Nc1ccccc1S(=O)[O-].
What is the InChIKey of 2-aminobenzenesulfinate;4-methylaniline?
The InChIKey is CMJGMHSRNGXWEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9N.C6H7NO2S/c1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)10(8)9/h2-5H,8H2,1H3;1-4H,7H2,(H,8,9)/p-1.
What are the key properties of 2-aminobenzenesulfinate;4-methylaniline?
2-aminobenzenesulfinate;4-methylaniline has a molecular weight of 263.34 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenesulfinate;4-methylaniline is sourced from PubChem (CID 175436586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).