methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate

C10H10ClFO2S — CID 12007553

IUPACmethyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate
SMILESCOC(=O)C(C)(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClFO2S/c1-10(12,9(13)14-2)15-8-5-3-7(11)4-6-8/h3-6H,1-2H3
InChIKeyRQDHXHRASDJIRU-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate

methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate (PubChem CID 12007553) has the molecular formula C10H10ClFO2S and a molecular weight of 248.71 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate
PubChem CID12007553
Molecular FormulaC10H10ClFO2S
Molecular Weight248.71 g/mol
Exact Mass248.01
IUPAC Namemethyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate
SMILESCOC(=O)C(C)(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClFO2S/c1-10(12,9(13)14-2)15-8-5-3-7(11)4-6-8/h3-6H,1-2H3
InChIKeyRQDHXHRASDJIRU-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate (CID 12007553) is methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate is COC(=O)C(C)(F)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate?
The InChIKey is RQDHXHRASDJIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2S/c1-10(12,9(13)14-2)15-8-5-3-7(11)4-6-8/h3-6H,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate?
methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate has a molecular weight of 248.71 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfanyl-2-fluoropropanoate is sourced from PubChem (CID 12007553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).