3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate

C23H23ClF2O5S — CID 160734735

IUPAC3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
SMILESCc1cc2occ(C(C)Cl)c2cc1F.Cc1cc2occ(C(C)OS(C)(=O)=O)c2cc1F
InChIInChI=1S/C12H13FO4S.C11H10ClFO/c1-7-4-12-9(5-11(7)13)10(6-16-12)8(2)17-18(3,14)15;1-6-3-11-8(4-10(6)13)9(5-14-11)7(2)12/h4-6,8H,1-3H3;3-5,7H,1-2H3
InChIKeyRUULTZQXEATZBP-UHFFFAOYSA-N
MW484.95 g/mol
LogP7.10
Rot. Bonds4

About 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate

3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate (PubChem CID 160734735) has the molecular formula C23H23ClF2O5S and a molecular weight of 484.95 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
PubChem CID160734735
Molecular FormulaC23H23ClF2O5S
Molecular Weight484.95 g/mol
Exact Mass484.09
IUPAC Name3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
SMILESCc1cc2occ(C(C)Cl)c2cc1F.Cc1cc2occ(C(C)OS(C)(=O)=O)c2cc1F
InChIInChI=1S/C12H13FO4S.C11H10ClFO/c1-7-4-12-9(5-11(7)13)10(6-16-12)8(2)17-18(3,14)15;1-6-3-11-8(4-10(6)13)9(5-14-11)7(2)12/h4-6,8H,1-3H3;3-5,7H,1-2H3
InChIKeyRUULTZQXEATZBP-UHFFFAOYSA-N
XLogP7.10
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
The IUPAC name of 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate (CID 160734735) is 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
The canonical SMILES for 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate is Cc1cc2occ(C(C)Cl)c2cc1F.Cc1cc2occ(C(C)OS(C)(=O)=O)c2cc1F.
What is the InChIKey of 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
The InChIKey is RUULTZQXEATZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S.C11H10ClFO/c1-7-4-12-9(5-11(7)13)10(6-16-12)8(2)17-18(3,14)15;1-6-3-11-8(4-10(6)13)9(5-14-11)7(2)12/h4-6,8H,1-3H3;3-5,7H,1-2H3.
What are the key properties of 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate?
3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate has a molecular weight of 484.95 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-fluoro-6-methyl-1-benzofuran;1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 160734735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).