3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid

C38H28N2O12S3 — CID 101395826

IUPAC3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3C(=O)c3cccc(S(=O)(=O)O)c3)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)cc1
InChIInChI=1S/C38H28N2O12S3/c39-25-7-11-27(12-8-25)51-29-15-17-35(33(21-29)37(41)23-3-1-5-31(19-23)54(45,46)47)53(43,44)36-18-16-30(52-28-13-9-26(40)10-14-28)22-34(36)38(42)24-4-2-6-32(20-24)55(48,49)50/h1-22H,39-40H2,(H,45,46,47)(H,48,49,50)
InChIKeyPCNSUZRHXJQQLG-UHFFFAOYSA-N
MW800.85 g/mol
LogP6.22
Rot. Bonds12

About 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid

3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid (PubChem CID 101395826) has the molecular formula C38H28N2O12S3 and a molecular weight of 800.85 g/mol. Its IUPAC name is 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
PubChem CID101395826
Molecular FormulaC38H28N2O12S3
Molecular Weight800.85 g/mol
Exact Mass800.08
IUPAC Name3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3C(=O)c3cccc(S(=O)(=O)O)c3)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)cc1
InChIInChI=1S/C38H28N2O12S3/c39-25-7-11-27(12-8-25)51-29-15-17-35(33(21-29)37(41)23-3-1-5-31(19-23)54(45,46)47)53(43,44)36-18-16-30(52-28-13-9-26(40)10-14-28)22-34(36)38(42)24-4-2-6-32(20-24)55(48,49)50/h1-22H,39-40H2,(H,45,46,47)(H,48,49,50)
InChIKeyPCNSUZRHXJQQLG-UHFFFAOYSA-N
XLogP6.22
TPSA247.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid (CID 101395826) is 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid is Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3C(=O)c3cccc(S(=O)(=O)O)c3)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
The InChIKey is PCNSUZRHXJQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O12S3/c39-25-7-11-27(12-8-25)51-29-15-17-35(33(21-29)37(41)23-3-1-5-31(19-23)54(45,46)47)53(43,44)36-18-16-30(52-28-13-9-26(40)10-14-28)22-34(36)38(42)24-4-2-6-32(20-24)55(48,49)50/h1-22H,39-40H2,(H,45,46,47)(H,48,49,50).
What are the key properties of 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid?
3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid has a molecular weight of 800.85 g/mol, XLogP of 6.22, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 101395826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).