3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate

C13H20O4S — CID 87184749

IUPAC3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate
SMILESCC(O)Cc1ccccc1CCCOS(C)(=O)=O
InChIInChI=1S/C13H20O4S/c1-11(14)10-13-7-4-3-6-12(13)8-5-9-17-18(2,15)16/h3-4,6-7,11,14H,5,8-10H2,1-2H3
InChIKeyNEIPWVNDQYIKQT-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.52
Rot. Bonds7

About 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate

3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate (PubChem CID 87184749) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate
PubChem CID87184749
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate
SMILESCC(O)Cc1ccccc1CCCOS(C)(=O)=O
InChIInChI=1S/C13H20O4S/c1-11(14)10-13-7-4-3-6-12(13)8-5-9-17-18(2,15)16/h3-4,6-7,11,14H,5,8-10H2,1-2H3
InChIKeyNEIPWVNDQYIKQT-UHFFFAOYSA-N
XLogP1.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-bromophenyl)propyl methanesulfonate
CID 15364879
3-(2-ethoxyphenyl)propyl methanesulfonate
CID 19688465
5-naphthalen-1-ylpentyl methanesulfonate
CID 19955547
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
CID 87618222
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
3-pyren-1-ylpropyl methanesulfonate
CID 11348336
3-(2,4-difluorophenyl)propyl methanesulfonate
CID 58020486
ethyl 2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoate
CID 58857421
4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate
CID 87871732
ethyl 2-[(2-bromophenyl)methyl]-6-methylsulfonyloxyhexanoate
CID 19688453

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate?
The IUPAC name of 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate (CID 87184749) is 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate.
What is the SMILES notation for 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate?
The canonical SMILES for 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate is CC(O)Cc1ccccc1CCCOS(C)(=O)=O.
What is the InChIKey of 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate?
The InChIKey is NEIPWVNDQYIKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-11(14)10-13-7-4-3-6-12(13)8-5-9-17-18(2,15)16/h3-4,6-7,11,14H,5,8-10H2,1-2H3.
What are the key properties of 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate?
3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate has a molecular weight of 272.37 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropyl)phenyl]propyl methanesulfonate is sourced from PubChem (CID 87184749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).