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

C18H22O4S — CID 166852180

IUPAC2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C18H22O4S/c1-23(19,20)22-14-12-17-9-5-11-18(15-17)21-13-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,15H,6,10,12-14H2,1H3
InChIKeyBJKIHCDCGIWMJA-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.22
Rot. Bonds9

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

2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate (PubChem CID 166852180) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
PubChem CID166852180
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C18H22O4S/c1-23(19,20)22-14-12-17-9-5-11-18(15-17)21-13-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,15H,6,10,12-14H2,1H3
InChIKeyBJKIHCDCGIWMJA-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

2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
CID 91597775
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
CID 58857421
2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid
CID 91547279
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate (CID 166852180) is 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
The InChIKey is BJKIHCDCGIWMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-23(19,20)22-14-12-17-9-5-11-18(15-17)21-13-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,15H,6,10,12-14H2,1H3.
What are the key properties of 2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate?
2-[3-(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-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 166852180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).