(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate

C17H17NO7S — CID 31071954

IUPAC(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO7S/c1-4-5-12-6-8-15(16(10-12)24-3)25-26(21,22)17-9-7-13(23-2)11-14(17)18(19)20/h4,6-11H,1,5H2,2-3H3
InChIKeyQXTQAIQYNODNEX-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.11
Rot. Bonds8

About (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate

(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate (PubChem CID 31071954) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate
PubChem CID31071954
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate
SMILESC=CCc1ccc(OS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17NO7S/c1-4-5-12-6-8-15(16(10-12)24-3)25-26(21,22)17-9-7-13(23-2)11-14(17)18(19)20/h4,6-11H,1,5H2,2-3H3
InChIKeyQXTQAIQYNODNEX-UHFFFAOYSA-N
XLogP3.11
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate 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

(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 60540746
(2-methoxy-4-prop-2-enylphenyl) 2-bromobenzenesulfonate
CID 26944326
2-methoxy-1-[2-(4-nitrophenoxy)ethoxy]-4-prop-2-enylbenzene
CID 2289173
(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate
CID 26944316
(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60540747
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
iron;(2-methoxy-4-prop-2-enylphenyl) formate
CID 174941140
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
[3-(trifluoromethyl)phenyl] 4-methoxy-2-nitrobenzenesulfonate
CID 31065601
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate (CID 31071954) is (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate is C=CCc1ccc(OS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate?
The InChIKey is QXTQAIQYNODNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-4-5-12-6-8-15(16(10-12)24-3)25-26(21,22)17-9-7-13(23-2)11-14(17)18(19)20/h4,6-11H,1,5H2,2-3H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate?
(2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate has a molecular weight of 379.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 4-methoxy-2-nitrobenzenesulfonate is sourced from PubChem (CID 31071954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).