5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid

C9H14N2O6S2 — CID 154338788

IUPAC5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid
SMILESNc1ccc(CNCCS(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H14N2O6S2/c10-8-2-1-7(9(5-8)19(15,16)17)6-11-3-4-18(12,13)14/h1-2,5,11H,3-4,6,10H2,(H,12,13,14)(H,15,16,17)
InChIKeyZMUMYMBEYGSKET-UHFFFAOYSA-N
MW310.35 g/mol
LogP-0.51
Rot. Bonds6

About 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid

5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid (PubChem CID 154338788) has the molecular formula C9H14N2O6S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid
PubChem CID154338788
Molecular FormulaC9H14N2O6S2
Molecular Weight310.35 g/mol
Exact Mass310.03
IUPAC Name5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid
SMILESNc1ccc(CNCCS(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H14N2O6S2/c10-8-2-1-7(9(5-8)19(15,16)17)6-11-3-4-18(12,13)14/h1-2,5,11H,3-4,6,10H2,(H,12,13,14)(H,15,16,17)
InChIKeyZMUMYMBEYGSKET-UHFFFAOYSA-N
XLogP-0.51
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid (CID 154338788) is 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid is Nc1ccc(CNCCS(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid?
The InChIKey is ZMUMYMBEYGSKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6S2/c10-8-2-1-7(9(5-8)19(15,16)17)6-11-3-4-18(12,13)14/h1-2,5,11H,3-4,6,10H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid?
5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid has a molecular weight of 310.35 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-sulfoethylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 154338788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).