methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate

C11H13FO3S — CID 103749406

IUPACmethyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSCCO)cc1F
InChIInChI=1S/C11H13FO3S/c1-15-11(14)9-3-2-8(6-10(9)12)7-16-5-4-13/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXAOFMWVNDOEANT-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate

methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate (PubChem CID 103749406) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate
PubChem CID103749406
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Namemethyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSCCO)cc1F
InChIInChI=1S/C11H13FO3S/c1-15-11(14)9-3-2-8(6-10(9)12)7-16-5-4-13/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXAOFMWVNDOEANT-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate (CID 103749406) is methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSCCO)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate?
The InChIKey is XAOFMWVNDOEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-15-11(14)9-3-2-8(6-10(9)12)7-16-5-4-13/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate?
methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate has a molecular weight of 244.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate is sourced from PubChem (CID 103749406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).