2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate

C17H18O6S — CID 101412692

IUPAC2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(C=O)c(OCCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H18O6S/c1-13-3-7-16(8-4-13)24(19,20)23-10-9-22-17-11-15(21-2)6-5-14(17)12-18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyICQDCAMIAUBXDD-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.60
Rot. Bonds8

About 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate

2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 101412692) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
PubChem CID101412692
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(C=O)c(OCCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H18O6S/c1-13-3-7-16(8-4-13)24(19,20)23-10-9-22-17-11-15(21-2)6-5-14(17)12-18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyICQDCAMIAUBXDD-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 11656939
2-[2-(2,5-dimethylphenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984839
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984228
2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxybenzaldehyde
CID 61269601
3-(2-formyl-5-methoxyphenoxy)propanamide
CID 61268492
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
2-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170335133
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate (CID 101412692) is 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate is COc1ccc(C=O)c(OCCOS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is ICQDCAMIAUBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-13-3-7-16(8-4-13)24(19,20)23-10-9-22-17-11-15(21-2)6-5-14(17)12-18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate?
2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 350.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101412692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).