(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate

C17H18O6S — CID 139990319

IUPAC(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
SMILESCOc1cc(C)c(C=O)c(OS(=O)(=O)Cc2ccccc2)c1OC
InChIInChI=1S/C17H18O6S/c1-12-9-15(21-2)17(22-3)16(14(12)10-18)23-24(19,20)11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyNTQZFMODDJLJSY-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.73
Rot. Bonds7

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

(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate (PubChem CID 139990319) 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) phenylmethanesulfonate.

Molecular Properties

Compound Name(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
PubChem CID139990319
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
SMILESCOc1cc(C)c(C=O)c(OS(=O)(=O)Cc2ccccc2)c1OC
InChIInChI=1S/C17H18O6S/c1-12-9-15(21-2)17(22-3)16(14(12)10-18)23-24(19,20)11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyNTQZFMODDJLJSY-UHFFFAOYSA-N
XLogP2.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.73
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'}

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Related Compounds

(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123687698
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123361953
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097
N-(4,5-dimethoxy-2-methylphenyl)-1-phenylmethanesulfonamide
CID 8516229
(4-formylphenyl) phenylmethanesulfonate
CID 4172709
N-(4-methoxy-2,5-dimethylphenyl)-1-phenylmethanesulfonamide
CID 110776887
2,6-dimethoxy-4-[methoxy(phenyl)phosphanyl]benzaldehyde
CID 91083738
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954

Frequently Asked Questions

What is the IUPAC name of (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate?
The IUPAC name of (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate (CID 139990319) is (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate.
What is the SMILES notation for (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate?
The canonical SMILES for (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate is COc1cc(C)c(C=O)c(OS(=O)(=O)Cc2ccccc2)c1OC.
What is the InChIKey of (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate?
The InChIKey is NTQZFMODDJLJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-12-9-15(21-2)17(22-3)16(14(12)10-18)23-24(19,20)11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of (2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate?
(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate has a molecular weight of 350.39 g/mol, XLogP of 2.73, 7 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) phenylmethanesulfonate is sourced from PubChem (CID 139990319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).