(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate

C25H23NO7S — CID 20679974

IUPAC(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate
SMILESCCOc1c2ccccc2c(OCC)c2c(S(=O)(=O)OCc3ccc([N+](=O)[O-])cc3)cccc12
InChIInChI=1S/C25H23NO7S/c1-3-31-24-19-8-5-6-9-20(19)25(32-4-2)23-21(24)10-7-11-22(23)34(29,30)33-16-17-12-14-18(15-13-17)26(27)28/h5-15H,3-4,16H2,1-2H3
InChIKeySCFZEAOXWFEREG-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.60
Rot. Bonds9

About (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate

(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate (PubChem CID 20679974) has the molecular formula C25H23NO7S and a molecular weight of 481.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate
PubChem CID20679974
Molecular FormulaC25H23NO7S
Molecular Weight481.53 g/mol
Exact Mass481.12
IUPAC Name(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate
SMILESCCOc1c2ccccc2c(OCC)c2c(S(=O)(=O)OCc3ccc([N+](=O)[O-])cc3)cccc12
InChIInChI=1S/C25H23NO7S/c1-3-31-24-19-8-5-6-9-20(19)25(32-4-2)23-21(24)10-7-11-22(23)34(29,30)33-16-17-12-14-18(15-13-17)26(27)28/h5-15H,3-4,16H2,1-2H3
InChIKeySCFZEAOXWFEREG-UHFFFAOYSA-N
XLogP5.60
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate 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

9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid
CID 87199995
N,N-dimethyl-2-[(4-nitrophenyl)methoxy]benzenesulfonamide
CID 175248720
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
hydroxy-[(4-nitrophenyl)methoxy]-oxo-selanylidene-λ6-sulfane
CID 90477499
CID 175921025
CID 175921025
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 46868409
2-[(4-nitrophenyl)methoxy]naphthalene-1-carbaldehyde
CID 882524
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate?
The IUPAC name of (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate (CID 20679974) is (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate.
What is the SMILES notation for (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate?
The canonical SMILES for (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate is CCOc1c2ccccc2c(OCC)c2c(S(=O)(=O)OCc3ccc([N+](=O)[O-])cc3)cccc12.
What is the InChIKey of (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate?
The InChIKey is SCFZEAOXWFEREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7S/c1-3-31-24-19-8-5-6-9-20(19)25(32-4-2)23-21(24)10-7-11-22(23)34(29,30)33-16-17-12-14-18(15-13-17)26(27)28/h5-15H,3-4,16H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate?
(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate has a molecular weight of 481.53 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate is sourced from PubChem (CID 20679974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).