4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate

C24H19N2O4S- — CID 54544161

IUPAC4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate
SMILESNc1ccc(Oc2ccc(Nc3ccc(Oc4ccc(S(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2O4S/c25-17-1-7-20(8-2-17)29-21-9-3-18(4-10-21)26-19-5-11-22(12-6-19)30-23-13-15-24(16-14-23)31(27)28/h1-16,26H,25H2,(H,27,28)/p-1
InChIKeyADCFHGHNWIIHIV-UHFFFAOYSA-M
MW431.49 g/mol
LogP5.84
Rot. Bonds7

About 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate

4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate (PubChem CID 54544161) has the molecular formula C24H19N2O4S- and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate
PubChem CID54544161
Molecular FormulaC24H19N2O4S-
Molecular Weight431.49 g/mol
Exact Mass431.11
IUPAC Name4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate
SMILESNc1ccc(Oc2ccc(Nc3ccc(Oc4ccc(S(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2O4S/c25-17-1-7-20(8-2-17)29-21-9-3-18(4-10-21)26-19-5-11-22(12-6-19)30-23-13-15-24(16-14-23)31(27)28/h1-16,26H,25H2,(H,27,28)/p-1
InChIKeyADCFHGHNWIIHIV-UHFFFAOYSA-M
XLogP5.84
TPSA96.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-aminophenyl)benzene-1,4-diamine
CID 10841
4-(4-aminophenoxy)aniline
CID 161415647
4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate
CID 123244729
disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
CID 59847586
4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate
CID 163415422
4-[4-(sulfonylamino)phenoxy]aniline
CID 141324616
4-methyl-N-[4-[4-(4-methylanilino)phenoxy]phenyl]aniline
CID 101414938
4-[4-bis[4-(4-aminophenoxy)phenyl]phosphanylphenoxy]aniline
CID 142398377
4-phenoxyaniline
CID 158390066
[4-(4-aminophenoxy)phenyl]-oxosulfanium
CID 174991384
1-amino-4-(sulfinamoylamino)benzene
CID 90338504
4-[6-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253702

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate?
The IUPAC name of 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate (CID 54544161) is 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate.
What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate?
The canonical SMILES for 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate is Nc1ccc(Oc2ccc(Nc3ccc(Oc4ccc(S(=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate?
The InChIKey is ADCFHGHNWIIHIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N2O4S/c25-17-1-7-20(8-2-17)29-21-9-3-18(4-10-21)26-19-5-11-22(12-6-19)30-23-13-15-24(16-14-23)31(27)28/h1-16,26H,25H2,(H,27,28)/p-1.
What are the key properties of 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate?
4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate has a molecular weight of 431.49 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate is sourced from PubChem (CID 54544161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).