(4-formyl-2-methoxyphenyl) methanesulfonate

C9H10O5S — CID 3650004

IUPAC(4-formyl-2-methoxyphenyl) methanesulfonate
SMILESCOc1cc(C=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C9H10O5S/c1-13-9-5-7(6-10)3-4-8(9)14-15(2,11)12/h3-6H,1-2H3
InChIKeyZNASTXYIFMYILW-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.85
Rot. Bonds4

About (4-formyl-2-methoxyphenyl) methanesulfonate

(4-formyl-2-methoxyphenyl) methanesulfonate (PubChem CID 3650004) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) methanesulfonate
PubChem CID3650004
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name(4-formyl-2-methoxyphenyl) methanesulfonate
SMILESCOc1cc(C=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C9H10O5S/c1-13-9-5-7(6-10)3-4-8(9)14-15(2,11)12/h3-6H,1-2H3
InChIKeyZNASTXYIFMYILW-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-prop-1-enoxybenzaldehyde
CID 54295284
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
sodium 4-formyl-2-methoxybenzenesulfonate
CID 134891952
4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde
CID 87380843
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
sodium 5-formyl-2-methoxybenzenesulfonate
CID 3521053
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) methanesulfonate?
The IUPAC name of (4-formyl-2-methoxyphenyl) methanesulfonate (CID 3650004) is (4-formyl-2-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) methanesulfonate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) methanesulfonate is COc1cc(C=O)ccc1OS(C)(=O)=O.
What is the InChIKey of (4-formyl-2-methoxyphenyl) methanesulfonate?
The InChIKey is ZNASTXYIFMYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-13-9-5-7(6-10)3-4-8(9)14-15(2,11)12/h3-6H,1-2H3.
What are the key properties of (4-formyl-2-methoxyphenyl) methanesulfonate?
(4-formyl-2-methoxyphenyl) methanesulfonate has a molecular weight of 230.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 3650004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).