ethyl fluoro-(4-methoxyphenyl)methanesulfonate

C10H13FO4S — CID 14150174

IUPACethyl fluoro-(4-methoxyphenyl)methanesulfonate
SMILESCCOS(=O)(=O)C(F)c1ccc(OC)cc1
InChIInChI=1S/C10H13FO4S/c1-3-15-16(12,13)10(11)8-4-6-9(14-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyAUOVRJJEHYYFJS-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.03
Rot. Bonds5

About ethyl fluoro-(4-methoxyphenyl)methanesulfonate

ethyl fluoro-(4-methoxyphenyl)methanesulfonate (PubChem CID 14150174) has the molecular formula C10H13FO4S and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl fluoro-(4-methoxyphenyl)methanesulfonate.

Molecular Properties

Compound Nameethyl fluoro-(4-methoxyphenyl)methanesulfonate
PubChem CID14150174
Molecular FormulaC10H13FO4S
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Nameethyl fluoro-(4-methoxyphenyl)methanesulfonate
SMILESCCOS(=O)(=O)C(F)c1ccc(OC)cc1
InChIInChI=1S/C10H13FO4S/c1-3-15-16(12,13)10(11)8-4-6-9(14-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyAUOVRJJEHYYFJS-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl fluoro-(4-methoxyphenyl)methanesulfonate?
The IUPAC name of ethyl fluoro-(4-methoxyphenyl)methanesulfonate (CID 14150174) is ethyl fluoro-(4-methoxyphenyl)methanesulfonate.
What is the SMILES notation for ethyl fluoro-(4-methoxyphenyl)methanesulfonate?
The canonical SMILES for ethyl fluoro-(4-methoxyphenyl)methanesulfonate is CCOS(=O)(=O)C(F)c1ccc(OC)cc1.
What is the InChIKey of ethyl fluoro-(4-methoxyphenyl)methanesulfonate?
The InChIKey is AUOVRJJEHYYFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO4S/c1-3-15-16(12,13)10(11)8-4-6-9(14-2)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl fluoro-(4-methoxyphenyl)methanesulfonate?
ethyl fluoro-(4-methoxyphenyl)methanesulfonate has a molecular weight of 248.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl fluoro-(4-methoxyphenyl)methanesulfonate is sourced from PubChem (CID 14150174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).