(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate

C13H18O5S — CID 102620688

IUPAC(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
SMILESCCOc1cc2c(cc1COS(C)(=O)=O)OC(C)C2
InChIInChI=1S/C13H18O5S/c1-4-16-12-6-10-5-9(2)18-13(10)7-11(12)8-17-19(3,14)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCONATEWVJYJADG-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.88
Rot. Bonds5

About (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate

(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate (PubChem CID 102620688) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
PubChem CID102620688
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
SMILESCCOc1cc2c(cc1COS(C)(=O)=O)OC(C)C2
InChIInChI=1S/C13H18O5S/c1-4-16-12-6-10-5-9(2)18-13(10)7-11(12)8-17-19(3,14)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCONATEWVJYJADG-UHFFFAOYSA-N
XLogP1.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 78860974
4-ethoxy-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189967
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
CID 9189966
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
CID 103574423
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724341
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-fluorobenzenesulfonamide
CID 9189970
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-methylcyclobutan-1-amine
CID 115671604
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]cyclohexan-1-ol
CID 110878800
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate?
The IUPAC name of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate (CID 102620688) is (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate.
What is the SMILES notation for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate?
The canonical SMILES for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate is CCOc1cc2c(cc1COS(C)(=O)=O)OC(C)C2.
What is the InChIKey of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate?
The InChIKey is CONATEWVJYJADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-16-12-6-10-5-9(2)18-13(10)7-11(12)8-17-19(3,14)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate?
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate is sourced from PubChem (CID 102620688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).