2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid

C10H14N2O4S — CID 175377121

IUPAC2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid
SMILESCCC1c2ccc(S(=O)(=O)O)cc2OC1(N)N
InChIInChI=1S/C10H14N2O4S/c1-2-8-7-4-3-6(17(13,14)15)5-9(7)16-10(8,11)12/h3-5,8H,2,11-12H2,1H3,(H,13,14,15)
InChIKeyJJNDURPZYCSXEN-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.39
Rot. Bonds2

About 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid

2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid (PubChem CID 175377121) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid.

Molecular Properties

Compound Name2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid
PubChem CID175377121
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid
SMILESCCC1c2ccc(S(=O)(=O)O)cc2OC1(N)N
InChIInChI=1S/C10H14N2O4S/c1-2-8-7-4-3-6(17(13,14)15)5-9(7)16-10(8,11)12/h3-5,8H,2,11-12H2,1H3,(H,13,14,15)
InChIKeyJJNDURPZYCSXEN-UHFFFAOYSA-N
XLogP0.39
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid?
The IUPAC name of 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid (CID 175377121) is 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid.
What is the SMILES notation for 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid?
The canonical SMILES for 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid is CCC1c2ccc(S(=O)(=O)O)cc2OC1(N)N.
What is the InChIKey of 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid?
The InChIKey is JJNDURPZYCSXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-2-8-7-4-3-6(17(13,14)15)5-9(7)16-10(8,11)12/h3-5,8H,2,11-12H2,1H3,(H,13,14,15).
What are the key properties of 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid?
2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-3-ethyl-3H-1-benzofuran-6-sulfonic acid is sourced from PubChem (CID 175377121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).