1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate

C17H18O6S — CID 141202863

IUPAC1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate
SMILESCOc1ccc(OCC(C)OS(=O)(=O)c2ccccc2)c(C=O)c1
InChIInChI=1S/C17H18O6S/c1-13(23-24(19,20)16-6-4-3-5-7-16)12-22-17-9-8-15(21-2)10-14(17)11-18/h3-11,13H,12H2,1-2H3
InChIKeyFHVFELALDYZHED-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.68
Rot. Bonds8

About 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate

1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate (PubChem CID 141202863) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate.

Molecular Properties

Compound Name1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate
PubChem CID141202863
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate
SMILESCOc1ccc(OCC(C)OS(=O)(=O)c2ccccc2)c(C=O)c1
InChIInChI=1S/C17H18O6S/c1-13(23-24(19,20)16-6-4-3-5-7-16)12-22-17-9-8-15(21-2)10-14(17)11-18/h3-11,13H,12H2,1-2H3
InChIKeyFHVFELALDYZHED-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.68
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-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-(2,2-diethoxyethoxy)-5-methoxybenzaldehyde
CID 59603127
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
2-(2-formyl-4-methoxyphenoxy)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 8634027
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
2-(benzenesulfonylmethyl)-4-methoxybenzaldehyde
CID 10935159
2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
CID 101412692
2-(2-methylpropoxy)-5-phenylbenzaldehyde
CID 54795057
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
CID 60884654
2,3-dimethoxybenzaldehyde;2,5-dimethoxybenzaldehyde
CID 161122515
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776

Frequently Asked Questions

What is the IUPAC name of 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate?
The IUPAC name of 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate (CID 141202863) is 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate.
What is the SMILES notation for 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate?
The canonical SMILES for 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate is COc1ccc(OCC(C)OS(=O)(=O)c2ccccc2)c(C=O)c1.
What is the InChIKey of 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate?
The InChIKey is FHVFELALDYZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-13(23-24(19,20)16-6-4-3-5-7-16)12-22-17-9-8-15(21-2)10-14(17)11-18/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate?
1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate has a molecular weight of 350.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-formyl-4-methoxyphenoxy)propan-2-yl benzenesulfonate is sourced from PubChem (CID 141202863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).