4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid

C14H16N2O8S2 — CID 88634549

IUPAC4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(NCCNc2cc(S(=O)(=O)O)ccc2O)c1
InChIInChI=1S/C14H16N2O8S2/c17-13-3-1-9(25(19,20)21)7-11(13)15-5-6-16-12-8-10(26(22,23)24)2-4-14(12)18/h1-4,7-8,15-18H,5-6H2,(H,19,20,21)(H,22,23,24)
InChIKeyFNYLTGRVCYRVJL-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.12
Rot. Bonds7

About 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid

4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid (PubChem CID 88634549) has the molecular formula C14H16N2O8S2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
PubChem CID88634549
Molecular FormulaC14H16N2O8S2
Molecular Weight404.42 g/mol
Exact Mass404.03
IUPAC Name4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(NCCNc2cc(S(=O)(=O)O)ccc2O)c1
InChIInChI=1S/C14H16N2O8S2/c17-13-3-1-9(25(19,20)21)7-11(13)15-5-6-16-12-8-10(26(22,23)24)2-4-14(12)18/h1-4,7-8,15-18H,5-6H2,(H,19,20,21)(H,22,23,24)
InChIKeyFNYLTGRVCYRVJL-UHFFFAOYSA-N
XLogP1.12
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid
CID 19578939
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
CID 170842949
CID 170842949
CID 87885081
CID 87885081
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671
CID 6331877
CID 6331877
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid (CID 88634549) is 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid is O=S(=O)(O)c1ccc(O)c(NCCNc2cc(S(=O)(=O)O)ccc2O)c1.
What is the InChIKey of 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid?
The InChIKey is FNYLTGRVCYRVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8S2/c17-13-3-1-9(25(19,20)21)7-11(13)15-5-6-16-12-8-10(26(22,23)24)2-4-14(12)18/h1-4,7-8,15-18H,5-6H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid?
4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid has a molecular weight of 404.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid is sourced from PubChem (CID 88634549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).