2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate

C18H22O4S — CID 166852203

IUPAC2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C18H22O4S/c1-23(19,20)22-15-13-17-11-5-6-12-18(17)21-14-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12H,7,10,13-15H2,1H3
InChIKeyAEGOFDOCWMNKAB-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.22
Rot. Bonds9

About 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate

2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate (PubChem CID 166852203) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
PubChem CID166852203
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C18H22O4S/c1-23(19,20)22-15-13-17-11-5-6-12-18(17)21-14-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12H,7,10,13-15H2,1H3
InChIKeyAEGOFDOCWMNKAB-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(2-ethoxyphenyl)propyl methanesulfonate
CID 19688465
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
1-[2-(4-phenylbutoxy)phenyl]propan-2-amine
CID 114334354
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
CID 20987384
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
N-methyl-2-(3-phenylpropoxy)aniline
CID 54803384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate (CID 166852203) is 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccccc1OCCCc1ccccc1.
What is the InChIKey of 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
The InChIKey is AEGOFDOCWMNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-23(19,20)22-15-13-17-11-5-6-12-18(17)21-14-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12H,7,10,13-15H2,1H3.
What are the key properties of 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate has a molecular weight of 334.44 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 166852203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).