methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate

C16H14ClFO3S — CID 102372374

IUPACmethyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)[C@@](F)(C(Cl)c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C16H14ClFO3S/c1-21-15(19)16(18,14(17)12-8-4-2-5-9-12)22(20)13-10-6-3-7-11-13/h2-11,14H,1H3/t14?,16-,22?/m1/s1
InChIKeyPCARVMYXDONMSR-RPYGNYITSA-N
MW340.80 g/mol
LogP3.61
Rot. Bonds5

About methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate

methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate (PubChem CID 102372374) has the molecular formula C16H14ClFO3S and a molecular weight of 340.80 g/mol. Its IUPAC name is methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate
PubChem CID102372374
Molecular FormulaC16H14ClFO3S
Molecular Weight340.80 g/mol
Exact Mass340.03
IUPAC Namemethyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)[C@@](F)(C(Cl)c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C16H14ClFO3S/c1-21-15(19)16(18,14(17)12-8-4-2-5-9-12)22(20)13-10-6-3-7-11-13/h2-11,14H,1H3/t14?,16-,22?/m1/s1
InChIKeyPCARVMYXDONMSR-RPYGNYITSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propionic acid methyl ester
CID 44400842
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
Methyl 3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propanoate
CID 58950316
Ethyl 3-[(4-chlorophenyl)sulfonyl]-3-(2,5-difluorophenyl)propionate
CID 59750785
Methyl 3-[2-(4-chlorophenyl)sulfanyl-5-fluorophenyl]propanoate
CID 69889354
Methyl 3-[2-(4-chlorophenyl)sulfanyl-3-fluorophenyl]propanoate
CID 69889876
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604
Tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate
CID 142260371
Methyl 1-(benzenesulfonyl)-2-phenylcycloprop-2-ene-1-carboxylate
CID 102279272
tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
CID 134876222
ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate
CID 135013926

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate (CID 102372374) is methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate is COC(=O)[C@@](F)(C(Cl)c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate?
The InChIKey is PCARVMYXDONMSR-RPYGNYITSA-N. The full InChI is InChI=1S/C16H14ClFO3S/c1-21-15(19)16(18,14(17)12-8-4-2-5-9-12)22(20)13-10-6-3-7-11-13/h2-11,14H,1H3/t14?,16-,22?/m1/s1.
What are the key properties of methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate?
methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate has a molecular weight of 340.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzenesulfinyl)-3-chloro-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 102372374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).