3-(2-ethynylphenoxy)propyl methanesulfonate

C12H14O4S — CID 121012173

IUPAC3-(2-ethynylphenoxy)propyl methanesulfonate
SMILESC#Cc1ccccc1OCCCOS(C)(=O)=O
InChIInChI=1S/C12H14O4S/c1-3-11-7-4-5-8-12(11)15-9-6-10-16-17(2,13)14/h1,4-5,7-8H,6,9-10H2,2H3
InChIKeyWNNRUVBWSLVZOB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.41
Rot. Bonds6

About 3-(2-ethynylphenoxy)propyl methanesulfonate

3-(2-ethynylphenoxy)propyl methanesulfonate (PubChem CID 121012173) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(2-ethynylphenoxy)propyl methanesulfonate.

Molecular Properties

Compound Name3-(2-ethynylphenoxy)propyl methanesulfonate
PubChem CID121012173
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(2-ethynylphenoxy)propyl methanesulfonate
SMILESC#Cc1ccccc1OCCCOS(C)(=O)=O
InChIInChI=1S/C12H14O4S/c1-3-11-7-4-5-8-12(11)15-9-6-10-16-17(2,13)14/h1,4-5,7-8H,6,9-10H2,2H3
InChIKeyWNNRUVBWSLVZOB-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
2-(2-methylsulfonylphenoxy)ethyl methanesulfonate
CID 121418636
3-(2-ethoxyphenyl)propyl methanesulfonate
CID 19688465
4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran
CID 25197335
2-[2-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852203
3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 55161773
1-ethynyl-2-(2-methylprop-2-enoxy)benzene
CID 11789677
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
CID 60925452
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethynylphenoxy)propyl methanesulfonate?
The IUPAC name of 3-(2-ethynylphenoxy)propyl methanesulfonate (CID 121012173) is 3-(2-ethynylphenoxy)propyl methanesulfonate.
What is the SMILES notation for 3-(2-ethynylphenoxy)propyl methanesulfonate?
The canonical SMILES for 3-(2-ethynylphenoxy)propyl methanesulfonate is C#Cc1ccccc1OCCCOS(C)(=O)=O.
What is the InChIKey of 3-(2-ethynylphenoxy)propyl methanesulfonate?
The InChIKey is WNNRUVBWSLVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-11-7-4-5-8-12(11)15-9-6-10-16-17(2,13)14/h1,4-5,7-8H,6,9-10H2,2H3.
What are the key properties of 3-(2-ethynylphenoxy)propyl methanesulfonate?
3-(2-ethynylphenoxy)propyl methanesulfonate has a molecular weight of 254.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethynylphenoxy)propyl methanesulfonate is sourced from PubChem (CID 121012173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).