4-amino-2,5-diethoxybenzenesulfonic acid

C10H15NO5S — CID 23355528

IUPAC4-amino-2,5-diethoxybenzenesulfonic acid
SMILESCCOc1cc(S(=O)(=O)O)c(OCC)cc1N
InChIInChI=1S/C10H15NO5S/c1-3-15-8-6-10(17(12,13)14)9(16-4-2)5-7(8)11/h5-6H,3-4,11H2,1-2H3,(H,12,13,14)
InChIKeyFGWADRPUFWQKKZ-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.31
Rot. Bonds5

About 4-amino-2,5-diethoxybenzenesulfonic acid

4-amino-2,5-diethoxybenzenesulfonic acid (PubChem CID 23355528) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-amino-2,5-diethoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2,5-diethoxybenzenesulfonic acid
PubChem CID23355528
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name4-amino-2,5-diethoxybenzenesulfonic acid
SMILESCCOc1cc(S(=O)(=O)O)c(OCC)cc1N
InChIInChI=1S/C10H15NO5S/c1-3-15-8-6-10(17(12,13)14)9(16-4-2)5-7(8)11/h5-6H,3-4,11H2,1-2H3,(H,12,13,14)
InChIKeyFGWADRPUFWQKKZ-UHFFFAOYSA-N
XLogP1.31
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-ethoxy-3-methoxybenzenesulfonic acid
CID 139685877
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline
CID 57096685
CID 131866208
CID 131866208
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid
CID 87367296
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
2,4,6-triethoxybenzenesulfonic acid
CID 18740201
1-(4-amino-5-ethoxy-2-ethylphenyl)ethanone
CID 171034047
(2,5-diethoxy-4-methylsulfonylphenyl)methylurea
CID 174787253
2-ethoxy-4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 63671672
6-amino-2-cyano-3-ethoxybenzenesulfonic acid
CID 154186892

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-diethoxybenzenesulfonic acid?
The IUPAC name of 4-amino-2,5-diethoxybenzenesulfonic acid (CID 23355528) is 4-amino-2,5-diethoxybenzenesulfonic acid.
What is the SMILES notation for 4-amino-2,5-diethoxybenzenesulfonic acid?
The canonical SMILES for 4-amino-2,5-diethoxybenzenesulfonic acid is CCOc1cc(S(=O)(=O)O)c(OCC)cc1N.
What is the InChIKey of 4-amino-2,5-diethoxybenzenesulfonic acid?
The InChIKey is FGWADRPUFWQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-3-15-8-6-10(17(12,13)14)9(16-4-2)5-7(8)11/h5-6H,3-4,11H2,1-2H3,(H,12,13,14).
What are the key properties of 4-amino-2,5-diethoxybenzenesulfonic acid?
4-amino-2,5-diethoxybenzenesulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-diethoxybenzenesulfonic acid is sourced from PubChem (CID 23355528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).