3-(3-fluoro-2-methylphenyl)propyl methanesulfonate

C11H15FO3S — CID 59125372

IUPAC3-(3-fluoro-2-methylphenyl)propyl methanesulfonate
SMILESCc1c(F)cccc1CCCOS(C)(=O)=O
InChIInChI=1S/C11H15FO3S/c1-9-10(5-3-7-11(9)12)6-4-8-15-16(2,13)14/h3,5,7H,4,6,8H2,1-2H3
InChIKeyFYWAOGYPQATAQG-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.04
Rot. Bonds5

About 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate

3-(3-fluoro-2-methylphenyl)propyl methanesulfonate (PubChem CID 59125372) has the molecular formula C11H15FO3S and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(3-fluoro-2-methylphenyl)propyl methanesulfonate
PubChem CID59125372
Molecular FormulaC11H15FO3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name3-(3-fluoro-2-methylphenyl)propyl methanesulfonate
SMILESCc1c(F)cccc1CCCOS(C)(=O)=O
InChIInChI=1S/C11H15FO3S/c1-9-10(5-3-7-11(9)12)6-4-8-15-16(2,13)14/h3,5,7H,4,6,8H2,1-2H3
InChIKeyFYWAOGYPQATAQG-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate?
The IUPAC name of 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate (CID 59125372) is 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate?
The canonical SMILES for 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate is Cc1c(F)cccc1CCCOS(C)(=O)=O.
What is the InChIKey of 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate?
The InChIKey is FYWAOGYPQATAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3S/c1-9-10(5-3-7-11(9)12)6-4-8-15-16(2,13)14/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate?
3-(3-fluoro-2-methylphenyl)propyl methanesulfonate has a molecular weight of 246.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylphenyl)propyl methanesulfonate is sourced from PubChem (CID 59125372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).