(5-amino-2,4-dimethylphenyl) hydrogen sulfite

C8H11NO3S — CID 174701620

IUPAC(5-amino-2,4-dimethylphenyl) hydrogen sulfite
SMILESCc1cc(C)c(OS(=O)O)cc1N
InChIInChI=1S/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)12-13(10)11/h3-4H,9H2,1-2H3,(H,10,11)
InChIKeySRVXMIULQTXDIT-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.40
Rot. Bonds2

About (5-amino-2,4-dimethylphenyl) hydrogen sulfite

(5-amino-2,4-dimethylphenyl) hydrogen sulfite (PubChem CID 174701620) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is (5-amino-2,4-dimethylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(5-amino-2,4-dimethylphenyl) hydrogen sulfite
PubChem CID174701620
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name(5-amino-2,4-dimethylphenyl) hydrogen sulfite
SMILESCc1cc(C)c(OS(=O)O)cc1N
InChIInChI=1S/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)12-13(10)11/h3-4H,9H2,1-2H3,(H,10,11)
InChIKeySRVXMIULQTXDIT-UHFFFAOYSA-N
XLogP1.40
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2,4-dimethylphenyl) hydrogen sulfite?
The IUPAC name of (5-amino-2,4-dimethylphenyl) hydrogen sulfite (CID 174701620) is (5-amino-2,4-dimethylphenyl) hydrogen sulfite.
What is the SMILES notation for (5-amino-2,4-dimethylphenyl) hydrogen sulfite?
The canonical SMILES for (5-amino-2,4-dimethylphenyl) hydrogen sulfite is Cc1cc(C)c(OS(=O)O)cc1N.
What is the InChIKey of (5-amino-2,4-dimethylphenyl) hydrogen sulfite?
The InChIKey is SRVXMIULQTXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)12-13(10)11/h3-4H,9H2,1-2H3,(H,10,11).
What are the key properties of (5-amino-2,4-dimethylphenyl) hydrogen sulfite?
(5-amino-2,4-dimethylphenyl) hydrogen sulfite has a molecular weight of 201.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-dimethylphenyl) hydrogen sulfite is sourced from PubChem (CID 174701620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).