3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid

C38H26O14S4 — CID 170030086

IUPAC3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cc(S(=O)(=O)O)ccc2Oc2c3ccccc3c(Oc3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H26O14S4/c39-53(40,41)25-13-9-23(10-14-25)33-21-27(55(45,46)47)17-19-35(33)51-37-29-5-1-2-6-30(29)38(32-8-4-3-7-31(32)37)52-36-20-18-28(56(48,49)50)22-34(36)24-11-15-26(16-12-24)54(42,43)44/h1-22H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyQUQVADJPNIXJLR-UHFFFAOYSA-N
MW834.88 g/mol
LogP7.90
Rot. Bonds10

About 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid

3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid (PubChem CID 170030086) has the molecular formula C38H26O14S4 and a molecular weight of 834.88 g/mol. Its IUPAC name is 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid
PubChem CID170030086
Molecular FormulaC38H26O14S4
Molecular Weight834.88 g/mol
Exact Mass834.02
IUPAC Name3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cc(S(=O)(=O)O)ccc2Oc2c3ccccc3c(Oc3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H26O14S4/c39-53(40,41)25-13-9-23(10-14-25)33-21-27(55(45,46)47)17-19-35(33)51-37-29-5-1-2-6-30(29)38(32-8-4-3-7-31(32)37)52-36-20-18-28(56(48,49)50)22-34(36)24-11-15-26(16-12-24)54(42,43)44/h1-22H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKeyQUQVADJPNIXJLR-UHFFFAOYSA-N
XLogP7.90
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.88
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid?
The IUPAC name of 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid (CID 170030086) is 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid.
What is the SMILES notation for 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid?
The canonical SMILES for 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid is O=S(=O)(O)c1ccc(-c2cc(S(=O)(=O)O)ccc2Oc2c3ccccc3c(Oc3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1.
What is the InChIKey of 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid?
The InChIKey is QUQVADJPNIXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O14S4/c39-53(40,41)25-13-9-23(10-14-25)33-21-27(55(45,46)47)17-19-35(33)51-37-29-5-1-2-6-30(29)38(32-8-4-3-7-31(32)37)52-36-20-18-28(56(48,49)50)22-34(36)24-11-15-26(16-12-24)54(42,43)44/h1-22H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50).
What are the key properties of 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid?
3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid has a molecular weight of 834.88 g/mol, XLogP of 7.90, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfophenyl)-4-[10-[4-sulfo-2-(4-sulfophenyl)phenoxy]anthracen-9-yl]oxybenzenesulfonic acid is sourced from PubChem (CID 170030086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).