2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid

C9H12N2O7S — CID 22766335

IUPAC2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
SMILESCOCCOc1cc(S(=O)(=O)O)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O7S/c1-17-2-3-18-8-5-9(19(14,15)16)6(10)4-7(8)11(12)13/h4-5H,2-3,10H2,1H3,(H,14,15,16)
InChIKeyRPTGXVMGRKQGAM-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.45
Rot. Bonds6

About 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid

2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid (PubChem CID 22766335) has the molecular formula C9H12N2O7S and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
PubChem CID22766335
Molecular FormulaC9H12N2O7S
Molecular Weight292.27 g/mol
Exact Mass292.04
IUPAC Name2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
SMILESCOCCOc1cc(S(=O)(=O)O)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O7S/c1-17-2-3-18-8-5-9(19(14,15)16)6(10)4-7(8)11(12)13/h4-5H,2-3,10H2,1H3,(H,14,15,16)
InChIKeyRPTGXVMGRKQGAM-UHFFFAOYSA-N
XLogP0.45
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
4-iodo-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-nitroaniline
CID 22448889
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
7-(2-methoxyethoxy)-6-nitroquinazoline
CID 86758317
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid?
The IUPAC name of 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid (CID 22766335) is 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid is COCCOc1cc(S(=O)(=O)O)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid?
The InChIKey is RPTGXVMGRKQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O7S/c1-17-2-3-18-8-5-9(19(14,15)16)6(10)4-7(8)11(12)13/h4-5H,2-3,10H2,1H3,(H,14,15,16).
What are the key properties of 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid?
2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid has a molecular weight of 292.27 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 22766335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).