6-amino-2-cyano-3-ethoxybenzenesulfonic acid

C9H10N2O4S — CID 154186892

IUPAC6-amino-2-cyano-3-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(N)c(S(=O)(=O)O)c1C#N
InChIInChI=1S/C9H10N2O4S/c1-2-15-8-4-3-7(11)9(6(8)5-10)16(12,13)14/h3-4H,2,11H2,1H3,(H,12,13,14)
InChIKeyUCWHCPFEFGKRIA-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.79
Rot. Bonds3

About 6-amino-2-cyano-3-ethoxybenzenesulfonic acid

6-amino-2-cyano-3-ethoxybenzenesulfonic acid (PubChem CID 154186892) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 6-amino-2-cyano-3-ethoxybenzenesulfonic acid.

Molecular Properties

Compound Name6-amino-2-cyano-3-ethoxybenzenesulfonic acid
PubChem CID154186892
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name6-amino-2-cyano-3-ethoxybenzenesulfonic acid
SMILESCCOc1ccc(N)c(S(=O)(=O)O)c1C#N
InChIInChI=1S/C9H10N2O4S/c1-2-15-8-4-3-7(11)9(6(8)5-10)16(12,13)14/h3-4H,2,11H2,1H3,(H,12,13,14)
InChIKeyUCWHCPFEFGKRIA-UHFFFAOYSA-N
XLogP0.79
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.79
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

6-amino-3-ethoxy-2-methylbenzonitrile
CID 82014812
6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide
CID 150003740
2,6-diethoxybenzonitrile
CID 3018118
2-amino-4-ethoxypyridine-3-carbonitrile
CID 13463295
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
2,4,6-triethoxybenzenesulfonic acid
CID 18740201
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
CID 131554708
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969069
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-cyano-3-ethoxybenzenesulfonic acid?
The IUPAC name of 6-amino-2-cyano-3-ethoxybenzenesulfonic acid (CID 154186892) is 6-amino-2-cyano-3-ethoxybenzenesulfonic acid.
What is the SMILES notation for 6-amino-2-cyano-3-ethoxybenzenesulfonic acid?
The canonical SMILES for 6-amino-2-cyano-3-ethoxybenzenesulfonic acid is CCOc1ccc(N)c(S(=O)(=O)O)c1C#N.
What is the InChIKey of 6-amino-2-cyano-3-ethoxybenzenesulfonic acid?
The InChIKey is UCWHCPFEFGKRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-2-15-8-4-3-7(11)9(6(8)5-10)16(12,13)14/h3-4H,2,11H2,1H3,(H,12,13,14).
What are the key properties of 6-amino-2-cyano-3-ethoxybenzenesulfonic acid?
6-amino-2-cyano-3-ethoxybenzenesulfonic acid has a molecular weight of 242.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-cyano-3-ethoxybenzenesulfonic acid is sourced from PubChem (CID 154186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).