methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate

C12H13FO4S — CID 135065837

IUPACmethyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)CCS1(=O)=O
InChIInChI=1S/C12H13FO4S/c1-17-12(14)11-10(6-7-18(11,15)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyLOMBCINOSXXDNH-MNOVXSKESA-N
MW272.30 g/mol
LogP1.27
Rot. Bonds2

About methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate

methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate (PubChem CID 135065837) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
PubChem CID135065837
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Namemethyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)CCS1(=O)=O
InChIInChI=1S/C12H13FO4S/c1-17-12(14)11-10(6-7-18(11,15)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyLOMBCINOSXXDNH-MNOVXSKESA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
methyl (2R,3S)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422785
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422795
3-Methanesulfonyl-2-phenylpropanoic acid
CID 64560570
Methyl 3-(chlorosulfonyl)-2-phenylpropanoate
CID 75524964
Ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634102

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate (CID 135065837) is methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)CCS1(=O)=O.
What is the InChIKey of methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate?
The InChIKey is LOMBCINOSXXDNH-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13FO4S/c1-17-12(14)11-10(6-7-18(11,15)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate?
methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate is sourced from PubChem (CID 135065837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).