(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate

C15H14O6S — CID 46850683

IUPAC(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
SMILESCOc1ccc(C=O)c(OS(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C15H14O6S/c1-10-3-6-12(7-4-10)22(18,19)21-15-11(9-16)5-8-13(20-2)14(15)17/h3-9,17H,1-2H3
InChIKeyGTXWGJSGSGKROC-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.29
Rot. Bonds5

About (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate

(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate (PubChem CID 46850683) has the molecular formula C15H14O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
PubChem CID46850683
Molecular FormulaC15H14O6S
Molecular Weight322.34 g/mol
Exact Mass322.05
IUPAC Name(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
SMILESCOc1ccc(C=O)c(OS(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C15H14O6S/c1-10-3-6-12(7-4-10)22(18,19)21-15-11(9-16)5-8-13(20-2)14(15)17/h3-9,17H,1-2H3
InChIKeyGTXWGJSGSGKROC-UHFFFAOYSA-N
XLogP2.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
3-hydroxy-4-methoxy-2-prop-2-enoxybenzaldehyde
CID 86025869
disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465493
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate (CID 46850683) is (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate is COc1ccc(C=O)c(OS(=O)(=O)c2ccc(C)cc2)c1O.
What is the InChIKey of (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is GTXWGJSGSGKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S/c1-10-3-6-12(7-4-10)22(18,19)21-15-11(9-16)5-8-13(20-2)14(15)17/h3-9,17H,1-2H3.
What are the key properties of (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate?
(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 322.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 46850683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).