9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid

C25H23NO7S — CID 87199995

IUPAC9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid
SMILESCCOc1c2ccccc2c(OCC)c2c(Cc3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)ccc12
InChIInChI=1S/C25H23NO7S/c1-3-32-24-18-7-5-6-8-19(18)25(33-4-2)23-20(24)13-14-22(34(29,30)31)21(23)15-16-9-11-17(12-10-16)26(27)28/h5-14H,3-4,15H2,1-2H3,(H,29,30,31)
InChIKeyROSMRLPYRKRAGN-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.54
Rot. Bonds8

About 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid

9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid (PubChem CID 87199995) has the molecular formula C25H23NO7S and a molecular weight of 481.53 g/mol. Its IUPAC name is 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid.

Molecular Properties

Compound Name9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid
PubChem CID87199995
Molecular FormulaC25H23NO7S
Molecular Weight481.53 g/mol
Exact Mass481.12
IUPAC Name9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid
SMILESCCOc1c2ccccc2c(OCC)c2c(Cc3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)ccc12
InChIInChI=1S/C25H23NO7S/c1-3-32-24-18-7-5-6-8-19(18)25(33-4-2)23-20(24)13-14-22(34(29,30)31)21(23)15-16-9-11-17(12-10-16)26(27)28/h5-14H,3-4,15H2,1-2H3,(H,29,30,31)
InChIKeyROSMRLPYRKRAGN-UHFFFAOYSA-N
XLogP5.54
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 9,10-diethoxyanthracene-1-sulfonate
CID 20679974
1-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]quinolin-4-one
CID 171484516
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
3-ethoxy-4-[(4-nitrophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 46868409
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
2-[(4-nitrophenyl)methoxy]naphthalene-1-carbaldehyde
CID 882524
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
CID 141412342
4-nitrobenzenesulfonic acid
CID 160847002
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577

Frequently Asked Questions

What is the IUPAC name of 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid?
The IUPAC name of 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid (CID 87199995) is 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid.
What is the SMILES notation for 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid?
The canonical SMILES for 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid is CCOc1c2ccccc2c(OCC)c2c(Cc3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)ccc12.
What is the InChIKey of 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid?
The InChIKey is ROSMRLPYRKRAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7S/c1-3-32-24-18-7-5-6-8-19(18)25(33-4-2)23-20(24)13-14-22(34(29,30)31)21(23)15-16-9-11-17(12-10-16)26(27)28/h5-14H,3-4,15H2,1-2H3,(H,29,30,31).
What are the key properties of 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid?
9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid has a molecular weight of 481.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diethoxy-1-[(4-nitrophenyl)methyl]anthracene-2-sulfonic acid is sourced from PubChem (CID 87199995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).