3-(2-ethoxyphenyl)propyl methanesulfonate

C12H18O4S — CID 19688465

IUPAC3-(2-ethoxyphenyl)propyl methanesulfonate
SMILESCCOc1ccccc1CCCOS(C)(=O)=O
InChIInChI=1S/C12H18O4S/c1-3-15-12-9-5-4-7-11(12)8-6-10-16-17(2,13)14/h4-5,7,9H,3,6,8,10H2,1-2H3
InChIKeyAWICIEGAXFMXNE-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.99
Rot. Bonds7

About 3-(2-ethoxyphenyl)propyl methanesulfonate

3-(2-ethoxyphenyl)propyl methanesulfonate (PubChem CID 19688465) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)propyl methanesulfonate
PubChem CID19688465
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-(2-ethoxyphenyl)propyl methanesulfonate
SMILESCCOc1ccccc1CCCOS(C)(=O)=O
InChIInChI=1S/C12H18O4S/c1-3-15-12-9-5-4-7-11(12)8-6-10-16-17(2,13)14/h4-5,7,9H,3,6,8,10H2,1-2H3
InChIKeyAWICIEGAXFMXNE-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.99
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-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
1-decyl-2-ethoxybenzene
CID 175243335
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
1-ethoxy-2-[2-[2-(2-ethoxyphenyl)ethoxy]ethyl]benzene
CID 141096945
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate
CID 87184749
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015
5-naphthalen-1-ylpentyl methanesulfonate
CID 19955547
1-propoxy-2-[3-[3-(2-propoxyphenyl)propoxy]propyl]benzene
CID 141096936

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)propyl methanesulfonate?
The IUPAC name of 3-(2-ethoxyphenyl)propyl methanesulfonate (CID 19688465) is 3-(2-ethoxyphenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(2-ethoxyphenyl)propyl methanesulfonate?
The canonical SMILES for 3-(2-ethoxyphenyl)propyl methanesulfonate is CCOc1ccccc1CCCOS(C)(=O)=O.
What is the InChIKey of 3-(2-ethoxyphenyl)propyl methanesulfonate?
The InChIKey is AWICIEGAXFMXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-15-12-9-5-4-7-11(12)8-6-10-16-17(2,13)14/h4-5,7,9H,3,6,8,10H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)propyl methanesulfonate?
3-(2-ethoxyphenyl)propyl methanesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)propyl methanesulfonate is sourced from PubChem (CID 19688465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).