9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium

C34H28O5S2 — CID 157087741

IUPAC9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium
SMILESCOc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H14O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15/h1-15H;3-9H,1-2H3,(H,17,18,19)/q+1;/p-1
InChIKeyAEHCBEIYYXBRFN-UHFFFAOYSA-M
MW580.73 g/mol
LogP7.70
Rot. Bonds6

About 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium

9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium (PubChem CID 157087741) has the molecular formula C34H28O5S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium
PubChem CID157087741
Molecular FormulaC34H28O5S2
Molecular Weight580.73 g/mol
Exact Mass580.14
IUPAC Name9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium
SMILESCOc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H14O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15/h1-15H;3-9H,1-2H3,(H,17,18,19)/q+1;/p-1
InChIKeyAEHCBEIYYXBRFN-UHFFFAOYSA-M
XLogP7.70
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium 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

benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
benzenesulfonate;ethane
CID 91434520
benzene;benzenesulfonate;ethane
CID 157453988
butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid
CID 172847112
sodium 9,10-dichloroanthracene-2-sulfonate
CID 23667874
3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium
CID 23084989
benzenesulfonate;thorium(4+)
CID 158251260
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;cadmium(2+)
CID 22604243
benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium?
The IUPAC name of 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium (CID 157087741) is 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium.
What is the SMILES notation for 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium?
The canonical SMILES for 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium is COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium?
The InChIKey is AEHCBEIYYXBRFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H14O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15/h1-15H;3-9H,1-2H3,(H,17,18,19)/q+1;/p-1.
What are the key properties of 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium?
9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium has a molecular weight of 580.73 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium is sourced from PubChem (CID 157087741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).