(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate

C17H18O6S — CID 59050783

IUPAC(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
SMILESCOc1cc(C)c(C=O)c(OS(=O)(=O)c2ccc(C)cc2)c1OC
InChIInChI=1S/C17H18O6S/c1-11-5-7-13(8-6-11)24(19,20)23-16-14(10-18)12(2)9-15(21-3)17(16)22-4/h5-10H,1-4H3
InChIKeyWNCFKYJAHFCXFS-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.90
Rot. Bonds6

About (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate

(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate (PubChem CID 59050783) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
PubChem CID59050783
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
SMILESCOc1cc(C)c(C=O)c(OS(=O)(=O)c2ccc(C)cc2)c1OC
InChIInChI=1S/C17H18O6S/c1-11-5-7-13(8-6-11)24(19,20)23-16-14(10-18)12(2)9-15(21-3)17(16)22-4/h5-10H,1-4H3
InChIKeyWNCFKYJAHFCXFS-UHFFFAOYSA-N
XLogP2.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate 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-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
CID 139990319
(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
CID 46850683
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126128719
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465493
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104

Frequently Asked Questions

What is the IUPAC name of (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate (CID 59050783) is (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate is COc1cc(C)c(C=O)c(OS(=O)(=O)c2ccc(C)cc2)c1OC.
What is the InChIKey of (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate?
The InChIKey is WNCFKYJAHFCXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-11-5-7-13(8-6-11)24(19,20)23-16-14(10-18)12(2)9-15(21-3)17(16)22-4/h5-10H,1-4H3.
What are the key properties of (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate?
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate has a molecular weight of 350.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 59050783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).