5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid

C24H20N2O10S3 — CID 102323834

IUPAC5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C24H20N2O10S3/c25-15-1-5-17(6-2-15)35-19-9-11-21(23(13-19)38(29,30)31)37(27,28)22-12-10-20(14-24(22)39(32,33)34)36-18-7-3-16(26)4-8-18/h1-14H,25-26H2,(H,29,30,31)(H,32,33,34)
InChIKeyGBUMMQYYTHJYOP-UHFFFAOYSA-N
MW592.63 g/mol
LogP3.76
Rot. Bonds8

About 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid

5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 102323834) has the molecular formula C24H20N2O10S3 and a molecular weight of 592.63 g/mol. Its IUPAC name is 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid
PubChem CID102323834
Molecular FormulaC24H20N2O10S3
Molecular Weight592.63 g/mol
Exact Mass592.03
IUPAC Name5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C24H20N2O10S3/c25-15-1-5-17(6-2-15)35-19-9-11-21(23(13-19)38(29,30)31)37(27,28)22-12-10-20(14-24(22)39(32,33)34)36-18-7-3-16(26)4-8-18/h1-14H,25-26H2,(H,29,30,31)(H,32,33,34)
InChIKeyGBUMMQYYTHJYOP-UHFFFAOYSA-N
XLogP3.76
TPSA213.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid
CID 123542595
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
CID 172553417
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
4-(4-aminophenoxy)aniline
CID 161415647
[4-(4-aminophenoxy)phenyl]-oxosulfanium
CID 174991384
4-[6-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253702
5-amino-2-(4-amino-2-hydroxyphenyl)sulfonylphenol
CID 504331
5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
CID 173258334
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid (CID 102323834) is 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid is Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid?
The InChIKey is GBUMMQYYTHJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O10S3/c25-15-1-5-17(6-2-15)35-19-9-11-21(23(13-19)38(29,30)31)37(27,28)22-12-10-20(14-24(22)39(32,33)34)36-18-7-3-16(26)4-8-18/h1-14H,25-26H2,(H,29,30,31)(H,32,33,34).
What are the key properties of 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid?
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 592.63 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 102323834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).