3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate

C12H15FO4S — CID 18975752

IUPAC3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1c2ccccc2OC1F
InChIInChI=1S/C12H15FO4S/c1-18(14,15)16-8-4-6-10-9-5-2-3-7-11(9)17-12(10)13/h2-3,5,7,10,12H,4,6,8H2,1H3
InChIKeyMRQWVRAXFUMBOT-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.21
Rot. Bonds5

About 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate

3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate (PubChem CID 18975752) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate
PubChem CID18975752
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1c2ccccc2OC1F
InChIInChI=1S/C12H15FO4S/c1-18(14,15)16-8-4-6-10-9-5-2-3-7-11(9)17-12(10)13/h2-3,5,7,10,12H,4,6,8H2,1H3
InChIKeyMRQWVRAXFUMBOT-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.21
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

9-(3-methyl-3,4-dihydro-2H-chromen-4-yl)nonyl 4-methylbenzenesulfonate
CID 154449361
2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate
CID 154151348
3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate
CID 22180524
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
CID 12868730
2-ethoxy-3-fluoro-2,3-dihydro-1-benzofuran
CID 141453063
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 23247673
4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
CID 19027043
4-thiophen-2-ylbutyl methanesulfonate
CID 54434869
4-[(2S,3R)-3-methyl-4-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]butan-2-one
CID 157181329

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate?
The IUPAC name of 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate (CID 18975752) is 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate?
The canonical SMILES for 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate is CS(=O)(=O)OCCCC1c2ccccc2OC1F.
What is the InChIKey of 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate?
The InChIKey is MRQWVRAXFUMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-18(14,15)16-8-4-6-10-9-5-2-3-7-11(9)17-12(10)13/h2-3,5,7,10,12H,4,6,8H2,1H3.
What are the key properties of 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate?
3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate has a molecular weight of 274.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate is sourced from PubChem (CID 18975752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).