(2-amino-4-propoxyphenyl) hydrogen sulfite

C9H13NO4S — CID 67094092

IUPAC(2-amino-4-propoxyphenyl) hydrogen sulfite
SMILESCCCOc1ccc(OS(=O)O)c(N)c1
InChIInChI=1S/C9H13NO4S/c1-2-5-13-7-3-4-9(8(10)6-7)14-15(11)12/h3-4,6H,2,5,10H2,1H3,(H,11,12)
InChIKeyMKPAIROQBOUZKL-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.57
Rot. Bonds5

About (2-amino-4-propoxyphenyl) hydrogen sulfite

(2-amino-4-propoxyphenyl) hydrogen sulfite (PubChem CID 67094092) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2-amino-4-propoxyphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-amino-4-propoxyphenyl) hydrogen sulfite
PubChem CID67094092
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2-amino-4-propoxyphenyl) hydrogen sulfite
SMILESCCCOc1ccc(OS(=O)O)c(N)c1
InChIInChI=1S/C9H13NO4S/c1-2-5-13-7-3-4-9(8(10)6-7)14-15(11)12/h3-4,6H,2,5,10H2,1H3,(H,11,12)
InChIKeyMKPAIROQBOUZKL-UHFFFAOYSA-N
XLogP1.57
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.57
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'}

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Related Compounds

(2-amino-4-heptoxyphenyl) hydrogen sulfite
CID 67094057
2-amino-5-propoxybenzoic acid
CID 12719187
2-ethoxy-4-propoxyaniline
CID 63677806
2-[4-(2-acetyloxyethoxy)-3-aminophenoxy]ethyl acetate
CID 22708942
2-methoxy-5-octoxyaniline
CID 103201140
(2-amino-5-ethoxy-4-methylphenyl) hydrogen sulfite
CID 174373345
5-methyl-2-(4-propoxyphenoxy)aniline
CID 43168923
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
4-propoxybenzene-1,3-diamine
CID 69462115
4-octoxy-2-propoxyaniline
CID 63676334
2-[2-amino-4-(2-aminoethoxy)phenoxy]ethyl acetate
CID 123723244
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-propoxyphenyl) hydrogen sulfite?
The IUPAC name of (2-amino-4-propoxyphenyl) hydrogen sulfite (CID 67094092) is (2-amino-4-propoxyphenyl) hydrogen sulfite.
What is the SMILES notation for (2-amino-4-propoxyphenyl) hydrogen sulfite?
The canonical SMILES for (2-amino-4-propoxyphenyl) hydrogen sulfite is CCCOc1ccc(OS(=O)O)c(N)c1.
What is the InChIKey of (2-amino-4-propoxyphenyl) hydrogen sulfite?
The InChIKey is MKPAIROQBOUZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-5-13-7-3-4-9(8(10)6-7)14-15(11)12/h3-4,6H,2,5,10H2,1H3,(H,11,12).
What are the key properties of (2-amino-4-propoxyphenyl) hydrogen sulfite?
(2-amino-4-propoxyphenyl) hydrogen sulfite has a molecular weight of 231.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-propoxyphenyl) hydrogen sulfite is sourced from PubChem (CID 67094092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).