benzyl 9,10-diethoxyanthracene-2-sulfonate

C25H24O5S — CID 141170451

IUPACbenzyl 9,10-diethoxyanthracene-2-sulfonate
SMILESCCOc1c2ccccc2c(OCC)c2cc(S(=O)(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C25H24O5S/c1-3-28-24-20-12-8-9-13-21(20)25(29-4-2)23-16-19(14-15-22(23)24)31(26,27)30-17-18-10-6-5-7-11-18/h5-16H,3-4,17H2,1-2H3
InChIKeyBVGVZAQHLCRUNV-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.70
Rot. Bonds8

About benzyl 9,10-diethoxyanthracene-2-sulfonate

benzyl 9,10-diethoxyanthracene-2-sulfonate (PubChem CID 141170451) has the molecular formula C25H24O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is benzyl 9,10-diethoxyanthracene-2-sulfonate.

Molecular Properties

Compound Namebenzyl 9,10-diethoxyanthracene-2-sulfonate
PubChem CID141170451
Molecular FormulaC25H24O5S
Molecular Weight436.53 g/mol
Exact Mass436.13
IUPAC Namebenzyl 9,10-diethoxyanthracene-2-sulfonate
SMILESCCOc1c2ccccc2c(OCC)c2cc(S(=O)(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C25H24O5S/c1-3-28-24-20-12-8-9-13-21(20)25(29-4-2)23-16-19(14-15-22(23)24)31(26,27)30-17-18-10-6-5-7-11-18/h5-16H,3-4,17H2,1-2H3
InChIKeyBVGVZAQHLCRUNV-UHFFFAOYSA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate
CID 20679974
CID 158339073
CID 158339073
9,10-diethoxyanthracen-2-ol
CID 139656119
benzyl 9,10-dimethoxy-4-nitrosoanthracene-2-sulfonate
CID 174890266
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
benzyl 1-formylnaphthalene-2-sulfonate
CID 87370141
CID 175921025
CID 175921025
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
2-ethyl-9,10-bis[(4-ethylphenyl)methoxy]anthracene
CID 158794171
ethyl 3-ethylbenzenesulfonate
CID 22762316
ethyl naphthalene-2-sulfonate;iron
CID 87451141

Frequently Asked Questions

What is the IUPAC name of benzyl 9,10-diethoxyanthracene-2-sulfonate?
The IUPAC name of benzyl 9,10-diethoxyanthracene-2-sulfonate (CID 141170451) is benzyl 9,10-diethoxyanthracene-2-sulfonate.
What is the SMILES notation for benzyl 9,10-diethoxyanthracene-2-sulfonate?
The canonical SMILES for benzyl 9,10-diethoxyanthracene-2-sulfonate is CCOc1c2ccccc2c(OCC)c2cc(S(=O)(=O)OCc3ccccc3)ccc12.
What is the InChIKey of benzyl 9,10-diethoxyanthracene-2-sulfonate?
The InChIKey is BVGVZAQHLCRUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S/c1-3-28-24-20-12-8-9-13-21(20)25(29-4-2)23-16-19(14-15-22(23)24)31(26,27)30-17-18-10-6-5-7-11-18/h5-16H,3-4,17H2,1-2H3.
What are the key properties of benzyl 9,10-diethoxyanthracene-2-sulfonate?
benzyl 9,10-diethoxyanthracene-2-sulfonate has a molecular weight of 436.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9,10-diethoxyanthracene-2-sulfonate is sourced from PubChem (CID 141170451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).