dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate

C17H16F4O6S — CID 102498855

IUPACdimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)C(F)F)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C17H16F4O6S/c1-8-4-6-9(7-5-8)28(24,25)13-11(15(23)27-3)10(14(22)26-2)12(13)17(20,21)16(18)19/h4-7,11,13,16H,1-3H3/t11-,13+/m1/s1
InChIKeyRTMYSTJXKIJHLF-YPMHNXCESA-N
MW424.37 g/mol
LogP2.31
Rot. Bonds6

About dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate

dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate (PubChem CID 102498855) has the molecular formula C17H16F4O6S and a molecular weight of 424.37 g/mol. Its IUPAC name is dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate
PubChem CID102498855
Molecular FormulaC17H16F4O6S
Molecular Weight424.37 g/mol
Exact Mass424.06
IUPAC Namedimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)C(F)F)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C17H16F4O6S/c1-8-4-6-9(7-5-8)28(24,25)13-11(15(23)27-3)10(14(22)26-2)12(13)17(20,21)16(18)19/h4-7,11,13,16H,1-3H3/t11-,13+/m1/s1
InChIKeyRTMYSTJXKIJHLF-YPMHNXCESA-N
XLogP2.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(4-(methylsulfonyl)phenyl)cyclopent-1-enecarboxylate
CID 44429196
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
4-cyclohexyl-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754513
4-cyclohexyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754583
4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754719
4-cyclopentyl-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754726
5,5-Difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 20649819
Methyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 54318026
Methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291824
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoate
CID 58328425
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 58328447
ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-propylsulfonylphenyl)prop-2-enoate
CID 58328485

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate (CID 102498855) is dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate is COC(=O)C1=C(C(F)(F)C(F)F)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate?
The InChIKey is RTMYSTJXKIJHLF-YPMHNXCESA-N. The full InChI is InChI=1S/C17H16F4O6S/c1-8-4-6-9(7-5-8)28(24,25)13-11(15(23)27-3)10(14(22)26-2)12(13)17(20,21)16(18)19/h4-7,11,13,16H,1-3H3/t11-,13+/m1/s1.
What are the key properties of dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate?
dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate has a molecular weight of 424.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S)-4-(4-methylphenyl)sulfonyl-3-(1,1,2,2-tetrafluoroethyl)cyclobut-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 102498855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).