2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate

C12H15FO5S — CID 146523564

IUPAC2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(C2OCCO2)cc1F
InChIInChI=1S/C12H15FO5S/c1-19(14,15)18-5-4-9-2-3-10(8-11(9)13)12-16-6-7-17-12/h2-3,8,12H,4-7H2,1H3
InChIKeyLHVFGCWZQQSHCA-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate

2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate (PubChem CID 146523564) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate
PubChem CID146523564
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(C2OCCO2)cc1F
InChIInChI=1S/C12H15FO5S/c1-19(14,15)18-5-4-9-2-3-10(8-11(9)13)12-16-6-7-17-12/h2-3,8,12H,4-7H2,1H3
InChIKeyLHVFGCWZQQSHCA-UHFFFAOYSA-N
XLogP1.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate?
The IUPAC name of 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate (CID 146523564) is 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(C2OCCO2)cc1F.
What is the InChIKey of 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate?
The InChIKey is LHVFGCWZQQSHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-19(14,15)18-5-4-9-2-3-10(8-11(9)13)12-16-6-7-17-12/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate?
2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate has a molecular weight of 290.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]ethyl methanesulfonate is sourced from PubChem (CID 146523564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).