ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate

C17H20O5S — CID 175605329

IUPACethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCc1ccc(OC)cc1
InChIInChI=1S/C17H20O5S/c1-4-22-23(18,19)17-10-5-13(2)11-16(17)21-12-14-6-8-15(20-3)9-7-14/h5-11H,4,12H2,1-3H3
InChIKeyBIWXVUHLLZEZJY-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate

ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate (PubChem CID 175605329) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
PubChem CID175605329
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Nameethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCc1ccc(OC)cc1
InChIInChI=1S/C17H20O5S/c1-4-22-23(18,19)17-10-5-13(2)11-16(17)21-12-14-6-8-15(20-3)9-7-14/h5-11H,4,12H2,1-3H3
InChIKeyBIWXVUHLLZEZJY-UHFFFAOYSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 87667048
ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
CID 175036248
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
CID 126673442
(1S)-1-[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947366
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
4-[(4-methoxyphenyl)methoxy]-2,6-dimethylaniline
CID 170076319
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17055041
2-ethoxy-N,N,4-trimethylbenzenesulfonamide
CID 91758576
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4725302
3-[(2-chloro-5-methylphenoxy)methyl]-5-methoxyaniline
CID 81150488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate (CID 175605329) is ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate?
The InChIKey is BIWXVUHLLZEZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-4-22-23(18,19)17-10-5-13(2)11-16(17)21-12-14-6-8-15(20-3)9-7-14/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate?
ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate has a molecular weight of 336.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate is sourced from PubChem (CID 175605329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).