phenyl 2,2-difluoro-2-methylsulfanylacetate

C9H8F2O2S — CID 101183893

IUPACphenyl 2,2-difluoro-2-methylsulfanylacetate
SMILESCSC(F)(F)C(=O)Oc1ccccc1
InChIInChI=1S/C9H8F2O2S/c1-14-9(10,11)8(12)13-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXNAVSMIWKKIKNR-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.55
Rot. Bonds3

About phenyl 2,2-difluoro-2-methylsulfanylacetate

phenyl 2,2-difluoro-2-methylsulfanylacetate (PubChem CID 101183893) has the molecular formula C9H8F2O2S and a molecular weight of 218.22 g/mol. Its IUPAC name is phenyl 2,2-difluoro-2-methylsulfanylacetate.

Molecular Properties

Compound Namephenyl 2,2-difluoro-2-methylsulfanylacetate
PubChem CID101183893
Molecular FormulaC9H8F2O2S
Molecular Weight218.22 g/mol
Exact Mass218.02
IUPAC Namephenyl 2,2-difluoro-2-methylsulfanylacetate
SMILESCSC(F)(F)C(=O)Oc1ccccc1
InChIInChI=1S/C9H8F2O2S/c1-14-9(10,11)8(12)13-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXNAVSMIWKKIKNR-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-amino-2-methylpropanoate
CID 22002021
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
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carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
diphenyl oxalate;ethane
CID 162013592
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
phenyl 2-amino-2,2-diphenylacetate
CID 142678162
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl acetate;hydroiodide
CID 172788123
sodium;phenyl acetate;sulfur dioxide
CID 172838332

Frequently Asked Questions

What is the IUPAC name of phenyl 2,2-difluoro-2-methylsulfanylacetate?
The IUPAC name of phenyl 2,2-difluoro-2-methylsulfanylacetate (CID 101183893) is phenyl 2,2-difluoro-2-methylsulfanylacetate.
What is the SMILES notation for phenyl 2,2-difluoro-2-methylsulfanylacetate?
The canonical SMILES for phenyl 2,2-difluoro-2-methylsulfanylacetate is CSC(F)(F)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2,2-difluoro-2-methylsulfanylacetate?
The InChIKey is XNAVSMIWKKIKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2S/c1-14-9(10,11)8(12)13-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of phenyl 2,2-difluoro-2-methylsulfanylacetate?
phenyl 2,2-difluoro-2-methylsulfanylacetate has a molecular weight of 218.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,2-difluoro-2-methylsulfanylacetate is sourced from PubChem (CID 101183893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).