(2-amino-4-heptoxyphenyl) hydrogen sulfite

C13H21NO4S — CID 67094057

IUPAC(2-amino-4-heptoxyphenyl) hydrogen sulfite
SMILESCCCCCCCOc1ccc(OS(=O)O)c(N)c1
InChIInChI=1S/C13H21NO4S/c1-2-3-4-5-6-9-17-11-7-8-13(12(14)10-11)18-19(15)16/h7-8,10H,2-6,9,14H2,1H3,(H,15,16)
InChIKeyYNXSVEHFTJJLPX-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.13
Rot. Bonds9

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

(2-amino-4-heptoxyphenyl) hydrogen sulfite (PubChem CID 67094057) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is (2-amino-4-heptoxyphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-amino-4-heptoxyphenyl) hydrogen sulfite
PubChem CID67094057
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name(2-amino-4-heptoxyphenyl) hydrogen sulfite
SMILESCCCCCCCOc1ccc(OS(=O)O)c(N)c1
InChIInChI=1S/C13H21NO4S/c1-2-3-4-5-6-9-17-11-7-8-13(12(14)10-11)18-19(15)16/h7-8,10H,2-6,9,14H2,1H3,(H,15,16)
InChIKeyYNXSVEHFTJJLPX-UHFFFAOYSA-N
XLogP3.13
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-propoxyphenyl) hydrogen sulfite
CID 67094092
2-methoxy-5-octoxyaniline
CID 103201140
4-heptoxybenzene-1,2-diamine
CID 54795786
5-methoxy-2-nonoxyaniline
CID 43128995
2-amino-5-heptoxybenzoic acid
CID 54888058
4-octoxy-2-propoxyaniline
CID 63676334
2-methyl-4-nonoxyaniline
CID 43128997
2-ethoxy-4-pentoxyaniline
CID 63678215
2,5-didodecoxybenzoic acid
CID 168826367
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3-amino-4-hexoxybenzamide
CID 43448578

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-heptoxyphenyl) hydrogen sulfite?
The IUPAC name of (2-amino-4-heptoxyphenyl) hydrogen sulfite (CID 67094057) is (2-amino-4-heptoxyphenyl) hydrogen sulfite.
What is the SMILES notation for (2-amino-4-heptoxyphenyl) hydrogen sulfite?
The canonical SMILES for (2-amino-4-heptoxyphenyl) hydrogen sulfite is CCCCCCCOc1ccc(OS(=O)O)c(N)c1.
What is the InChIKey of (2-amino-4-heptoxyphenyl) hydrogen sulfite?
The InChIKey is YNXSVEHFTJJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-2-3-4-5-6-9-17-11-7-8-13(12(14)10-11)18-19(15)16/h7-8,10H,2-6,9,14H2,1H3,(H,15,16).
What are the key properties of (2-amino-4-heptoxyphenyl) hydrogen sulfite?
(2-amino-4-heptoxyphenyl) hydrogen sulfite has a molecular weight of 287.38 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-heptoxyphenyl) hydrogen sulfite is sourced from PubChem (CID 67094057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).