3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate

C19H24O5S — CID 87800970

IUPAC3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
SMILESCOc1cccc(CCc2ccccc2OCCCOS(C)(=O)=O)c1
InChIInChI=1S/C19H24O5S/c1-22-18-9-5-7-16(15-18)11-12-17-8-3-4-10-19(17)23-13-6-14-24-25(2,20)21/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyYKWCZCUWIHYNGI-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.23
Rot. Bonds10

About 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate

3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate (PubChem CID 87800970) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
PubChem CID87800970
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
SMILESCOc1cccc(CCc2ccccc2OCCCOS(C)(=O)=O)c1
InChIInChI=1S/C19H24O5S/c1-22-18-9-5-7-16(15-18)11-12-17-8-3-4-10-19(17)23-13-6-14-24-25(2,20)21/h3-5,7-10,15H,6,11-14H2,1-2H3
InChIKeyYKWCZCUWIHYNGI-UHFFFAOYSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 134285054
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
3-(2-ethoxyphenyl)propyl methanesulfonate
CID 19688465
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride
CID 10738261
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 25156686
2-[4-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 25157256
1-(2-methoxyphenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
CID 25156130

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate?
The IUPAC name of 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate (CID 87800970) is 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate?
The canonical SMILES for 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate is COc1cccc(CCc2ccccc2OCCCOS(C)(=O)=O)c1.
What is the InChIKey of 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate?
The InChIKey is YKWCZCUWIHYNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-22-18-9-5-7-16(15-18)11-12-17-8-3-4-10-19(17)23-13-6-14-24-25(2,20)21/h3-5,7-10,15H,6,11-14H2,1-2H3.
What are the key properties of 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate?
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate is sourced from PubChem (CID 87800970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).