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

C9H8ClFO2S — CID 134985957

IUPACmethyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate
SMILESCOC(=O)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClFO2S/c1-13-9(12)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3
InChIKeySLUKBUYDSFETTE-UHFFFAOYSA-N
MW234.68 g/mol
LogP2.90
Rot. Bonds3

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

methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate (PubChem CID 134985957) has the molecular formula C9H8ClFO2S and a molecular weight of 234.68 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate
PubChem CID134985957
Molecular FormulaC9H8ClFO2S
Molecular Weight234.68 g/mol
Exact Mass233.99
IUPAC Namemethyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate
SMILESCOC(=O)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClFO2S/c1-13-9(12)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3
InChIKeySLUKBUYDSFETTE-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-((4-Chlorophenyl)sulfanyl)acetic acid
CID 55471
o-Chlorophenyl thioacetic acid
CID 29153
3-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 237756
Methyl 2-(4-chlorophenylthio)acetate
CID 246210
2-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 2757870
3-((2-Chlorophenyl)sulfanyl)propanoic acid
CID 2380457
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
CID 321746
Bis((4-chlorophenyl)thio)acetic acid
CID 245251
2-((2,4-Dichlorophenyl)thio)acetic acid
CID 24389
2-((4-Chlorophenyl)thio)-2-methylpropanoic acid
CID 28530
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
3-[(3-Chlorophenyl)sulfanyl]propanoic acid
CID 24279135

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate (CID 134985957) is methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate is COC(=O)C(F)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate?
The InChIKey is SLUKBUYDSFETTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2S/c1-13-9(12)8(11)14-7-4-2-6(10)3-5-7/h2-5,8H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate?
methyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate has a molecular weight of 234.68 g/mol, XLogP of 2.90, 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-fluoroacetate is sourced from PubChem (CID 134985957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).