anthracen-1-yl anthracene-1-sulfonate

C28H18O3S — CID 174423512

IUPACanthracen-1-yl anthracene-1-sulfonate
SMILESO=S(=O)(Oc1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C28H18O3S/c29-32(30,28-14-6-12-24-16-20-8-2-4-10-22(20)18-26(24)28)31-27-13-5-11-23-15-19-7-1-3-9-21(19)17-25(23)27/h1-18H
InChIKeyFIZISQNAKDFXDA-UHFFFAOYSA-N
MW434.52 g/mol
LogP7.07
Rot. Bonds3

About anthracen-1-yl anthracene-1-sulfonate

anthracen-1-yl anthracene-1-sulfonate (PubChem CID 174423512) has the molecular formula C28H18O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is anthracen-1-yl anthracene-1-sulfonate.

Molecular Properties

Compound Nameanthracen-1-yl anthracene-1-sulfonate
PubChem CID174423512
Molecular FormulaC28H18O3S
Molecular Weight434.52 g/mol
Exact Mass434.10
IUPAC Nameanthracen-1-yl anthracene-1-sulfonate
SMILESO=S(=O)(Oc1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C28H18O3S/c29-32(30,28-14-6-12-24-16-20-8-2-4-10-22(20)18-26(24)28)31-27-13-5-11-23-15-19-7-1-3-9-21(19)17-25(23)27/h1-18H
InChIKeyFIZISQNAKDFXDA-UHFFFAOYSA-N
XLogP7.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-iodosulfonyloxyanthracene
CID 174474956
dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate
CID 174450119
azane;ethenyl anthracene-1-sulfonate
CID 122612173
1-anthracen-1-ylperoxyanthracene
CID 87977353
magnesium;anthracen-1-yl ethenesulfonate;hydride
CID 174836320
prop-2-enyl anthracene-1-sulfonate
CID 122611313
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
CID 122611771
CID 122611771
CID 159682573
CID 159682573
disodium;anthracene-1,5-disulfonate
CID 87786614
anthracen-1-yl formate
CID 22404669
[1-(4-hydroxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxybenzenesulfonate
CID 22903213

Frequently Asked Questions

What is the IUPAC name of anthracen-1-yl anthracene-1-sulfonate?
The IUPAC name of anthracen-1-yl anthracene-1-sulfonate (CID 174423512) is anthracen-1-yl anthracene-1-sulfonate.
What is the SMILES notation for anthracen-1-yl anthracene-1-sulfonate?
The canonical SMILES for anthracen-1-yl anthracene-1-sulfonate is O=S(=O)(Oc1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracen-1-yl anthracene-1-sulfonate?
The InChIKey is FIZISQNAKDFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O3S/c29-32(30,28-14-6-12-24-16-20-8-2-4-10-22(20)18-26(24)28)31-27-13-5-11-23-15-19-7-1-3-9-21(19)17-25(23)27/h1-18H.
What are the key properties of anthracen-1-yl anthracene-1-sulfonate?
anthracen-1-yl anthracene-1-sulfonate has a molecular weight of 434.52 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-yl anthracene-1-sulfonate is sourced from PubChem (CID 174423512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).