(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite

C9H13NO4S — CID 174373345

IUPAC(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite
SMILESCCOc1cc(OS(=O)O)c(N)cc1C
InChIInChI=1S/C9H13NO4S/c1-3-13-8-5-9(14-15(11)12)7(10)4-6(8)2/h4-5H,3,10H2,1-2H3,(H,11,12)
InChIKeyMNKHKHRETCTJQX-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.49
Rot. Bonds4

About (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite

(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite (PubChem CID 174373345) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite
PubChem CID174373345
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite
SMILESCCOc1cc(OS(=O)O)c(N)cc1C
InChIInChI=1S/C9H13NO4S/c1-3-13-8-5-9(14-15(11)12)7(10)4-6(8)2/h4-5H,3,10H2,1-2H3,(H,11,12)
InChIKeyMNKHKHRETCTJQX-UHFFFAOYSA-N
XLogP1.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-2,4-dimethylphenyl) hydrogen sulfite
CID 174701620
(2-amino-4-propoxyphenyl) hydrogen sulfite
CID 67094092
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080
2-amino-1-(4-ethoxy-2,5-dimethylphenyl)ethanone
CID 82048712
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018
(4-ethoxy-2,5-dimethylphenyl)urea
CID 82492490
5-chloro-4-ethoxy-2-methylbenzenesulfinic acid
CID 82476073
(4-ethoxy-2,5-dimethylphenyl)boronic acid
CID 44558120
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
1-(4-amino-5-ethoxy-2-ethylphenyl)ethanone
CID 171034047

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite?
The IUPAC name of (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite (CID 174373345) is (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite.
What is the SMILES notation for (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite?
The canonical SMILES for (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite is CCOc1cc(OS(=O)O)c(N)cc1C.
What is the InChIKey of (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite?
The InChIKey is MNKHKHRETCTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-3-13-8-5-9(14-15(11)12)7(10)4-6(8)2/h4-5H,3,10H2,1-2H3,(H,11,12).
What are the key properties of (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite?
(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite has a molecular weight of 231.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite is sourced from PubChem (CID 174373345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).