3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid

C9H11Br2NO4S — CID 56983996

IUPAC3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H11Br2NO4S/c10-7-4-6(5-8(11)9(7)13)12-2-1-3-17(14,15)16/h4-5,12-13H,1-3H2,(H,14,15,16)
InChIKeyAQXMUUZKKYJXTL-UHFFFAOYSA-N
MW389.07 g/mol
LogP2.61
Rot. Bonds5

About 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid

3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid (PubChem CID 56983996) has the molecular formula C9H11Br2NO4S and a molecular weight of 389.07 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid
PubChem CID56983996
Molecular FormulaC9H11Br2NO4S
Molecular Weight389.07 g/mol
Exact Mass386.88
IUPAC Name3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H11Br2NO4S/c10-7-4-6(5-8(11)9(7)13)12-2-1-3-17(14,15)16/h4-5,12-13H,1-3H2,(H,14,15,16)
InChIKeyAQXMUUZKKYJXTL-UHFFFAOYSA-N
XLogP2.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((4-Hydroxyphenyl)amino)propanesulphonic acid
CID 104371
N-(3,5-dibromo-4-hydroxyphenyl)decane-1-sulfonamide
CID 20587162
(3,5-Dibromo-4-hydroxyphenyl)-propylsulfamic acid
CID 54277856
2,6-Dibromo-4-(methylamino)phenol
CID 54283782
3-(4-Hydroxy-3,5-diiodoanilino)propane-1-sulfonic acid
CID 57053722
4-(4-Hydroxyanilino)butane-1-sulfonic acid
CID 58079149
4-[Bis(prop-2-enyl)amino]-2,6-dibromophenol
CID 67684652
2,6-Dibromo-4-(3-nitroprop-2-enylamino)phenol
CID 67882945
2-Bromo-4-(propan-2-ylamino)phenol
CID 68759893
[(3,5-Dibromo-4-hydroxyanilino)-phosphonomethyl]phosphonic acid
CID 87619509
2,6-Dibromo-4-(methylamino)phenol;bis(dihydroxy(oxo)phosphanium)
CID 87914505
1-(3,5-Dibromo-4-hydroxyanilino)propane-1-sulfonic acid
CID 88299176

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid (CID 56983996) is 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid is O=S(=O)(O)CCCNc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid?
The InChIKey is AQXMUUZKKYJXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO4S/c10-7-4-6(5-8(11)9(7)13)12-2-1-3-17(14,15)16/h4-5,12-13H,1-3H2,(H,14,15,16).
What are the key properties of 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid?
3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid has a molecular weight of 389.07 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 56983996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).