5-amino-2-ethoxy-3-methoxybenzenesulfonic acid

C9H13NO5S — CID 139685877

IUPAC5-amino-2-ethoxy-3-methoxybenzenesulfonic acid
SMILESCCOc1c(OC)cc(N)cc1S(=O)(=O)O
InChIInChI=1S/C9H13NO5S/c1-3-15-9-7(14-2)4-6(10)5-8(9)16(11,12)13/h4-5H,3,10H2,1-2H3,(H,11,12,13)
InChIKeyWUTXSJSVKOMDAM-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.92
Rot. Bonds4

About 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid

5-amino-2-ethoxy-3-methoxybenzenesulfonic acid (PubChem CID 139685877) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-ethoxy-3-methoxybenzenesulfonic acid
PubChem CID139685877
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name5-amino-2-ethoxy-3-methoxybenzenesulfonic acid
SMILESCCOc1c(OC)cc(N)cc1S(=O)(=O)O
InChIInChI=1S/C9H13NO5S/c1-3-15-9-7(14-2)4-6(10)5-8(9)16(11,12)13/h4-5H,3,10H2,1-2H3,(H,11,12,13)
InChIKeyWUTXSJSVKOMDAM-UHFFFAOYSA-N
XLogP0.92
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.92
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

4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
3-(5-amino-2-ethoxy-3-methoxyphenyl)-N,N-diethylpropanamide
CID 82070904
CID 131866208
CID 131866208
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071287
3-(5-amino-2-ethoxy-3-methoxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 82071574
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
3-chloro-4,5-diethoxyaniline
CID 13335752
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
3,5-dimethoxy-4-methylsulfonylaniline
CID 84794352

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid?
The IUPAC name of 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid (CID 139685877) is 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid?
The canonical SMILES for 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid is CCOc1c(OC)cc(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid?
The InChIKey is WUTXSJSVKOMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-3-15-9-7(14-2)4-6(10)5-8(9)16(11,12)13/h4-5H,3,10H2,1-2H3,(H,11,12,13).
What are the key properties of 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid?
5-amino-2-ethoxy-3-methoxybenzenesulfonic acid has a molecular weight of 247.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethoxy-3-methoxybenzenesulfonic acid is sourced from PubChem (CID 139685877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).