3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

C18H24N2O8S2 — CID 88995847

IUPAC3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESNc1ccc(-c2ccc(N)cc2OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C18H24N2O8S2/c19-13-3-5-15(17(11-13)27-7-1-9-29(21,22)23)16-6-4-14(20)12-18(16)28-8-2-10-30(24,25)26/h3-6,11-12H,1-2,7-10,19-20H2,(H,21,22,23)(H,24,25,26)
InChIKeyUOQSEWMPXARXID-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.83
Rot. Bonds11

About 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 88995847) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
PubChem CID88995847
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Name3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESNc1ccc(-c2ccc(N)cc2OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C18H24N2O8S2/c19-13-3-5-15(17(11-13)27-7-1-9-29(21,22)23)16-6-4-14(20)12-18(16)28-8-2-10-30(24,25)26/h3-6,11-12H,1-2,7-10,19-20H2,(H,21,22,23)(H,24,25,26)
InChIKeyUOQSEWMPXARXID-UHFFFAOYSA-N
XLogP1.83
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256759
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
CID 139991690
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
CID 20545463
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (CID 88995847) is 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is Nc1ccc(-c2ccc(N)cc2OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is UOQSEWMPXARXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c19-13-3-5-15(17(11-13)27-7-1-9-29(21,22)23)16-6-4-14(20)12-18(16)28-8-2-10-30(24,25)26/h3-6,11-12H,1-2,7-10,19-20H2,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 460.53 g/mol, XLogP of 1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88995847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).