dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate

C34H20O8S2 — CID 174450119

IUPACdianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate
SMILESO=C1C=CC(=O)C(S(=O)(=O)Oc2cccc3cc4ccccc4cc23)=C1S(=O)(=O)Oc1cccc2cc3ccccc3cc12
InChIInChI=1S/C34H20O8S2/c35-29-15-16-30(36)34(44(39,40)42-32-14-6-12-26-18-22-8-2-4-10-24(22)20-28(26)32)33(29)43(37,38)41-31-13-5-11-25-17-21-7-1-3-9-23(21)19-27(25)31/h1-20H
InChIKeyOSFHZLGWMYLGSO-UHFFFAOYSA-N
MW620.66 g/mol
LogP6.34
Rot. Bonds6

About dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate

dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate (PubChem CID 174450119) has the molecular formula C34H20O8S2 and a molecular weight of 620.66 g/mol. Its IUPAC name is dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate.

Molecular Properties

Compound Namedianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate
PubChem CID174450119
Molecular FormulaC34H20O8S2
Molecular Weight620.66 g/mol
Exact Mass620.06
IUPAC Namedianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate
SMILESO=C1C=CC(=O)C(S(=O)(=O)Oc2cccc3cc4ccccc4cc23)=C1S(=O)(=O)Oc1cccc2cc3ccccc3cc12
InChIInChI=1S/C34H20O8S2/c35-29-15-16-30(36)34(44(39,40)42-32-14-6-12-26-18-22-8-2-4-10-24(22)20-28(26)32)33(29)43(37,38)41-31-13-5-11-25-17-21-7-1-3-9-23(21)19-27(25)31/h1-20H
InChIKeyOSFHZLGWMYLGSO-UHFFFAOYSA-N
XLogP6.34
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

anthracen-1-yl anthracene-1-sulfonate
CID 174423512
1-iodosulfonyloxyanthracene
CID 174474956
1-anthracen-1-ylperoxyanthracene
CID 87977353
magnesium;anthracen-1-yl ethenesulfonate;hydride
CID 174836320
anthracen-1-yl formate
CID 22404669
[1-(4-hydroxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxybenzenesulfonate
CID 22903213
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
CID 100820416
anthracene;cyclohexa-2,5-diene-1,4-dione
CID 118268436
naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
anthracene-1,8-diol;naphthalene-1,4-dione
CID 174610279
1-prop-2-enoxyanthracene
CID 141089148
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955

Frequently Asked Questions

What is the IUPAC name of dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate?
The IUPAC name of dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate (CID 174450119) is dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate.
What is the SMILES notation for dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate?
The canonical SMILES for dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate is O=C1C=CC(=O)C(S(=O)(=O)Oc2cccc3cc4ccccc4cc23)=C1S(=O)(=O)Oc1cccc2cc3ccccc3cc12.
What is the InChIKey of dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate?
The InChIKey is OSFHZLGWMYLGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O8S2/c35-29-15-16-30(36)34(44(39,40)42-32-14-6-12-26-18-22-8-2-4-10-24(22)20-28(26)32)33(29)43(37,38)41-31-13-5-11-25-17-21-7-1-3-9-23(21)19-27(25)31/h1-20H.
What are the key properties of dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate?
dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate has a molecular weight of 620.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dianthracen-1-yl 3,6-dioxocyclohexa-1,4-diene-1,2-disulfonate is sourced from PubChem (CID 174450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).