methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate

C24H23FO6S2 — CID 54577207

IUPACmethyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23FO6S2/c1-18(23(26)31-2)22(19-12-6-3-7-13-19)24(25,32(27,28)20-14-8-4-9-15-20)33(29,30)21-16-10-5-11-17-21/h3-18,22H,1-2H3/t18-,22-/m0/s1
InChIKeyFAXSLCXUFXSYTQ-AVRDEDQJSA-N
MW490.57 g/mol
LogP4.15
Rot. Bonds8

About methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate

methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate (PubChem CID 54577207) has the molecular formula C24H23FO6S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
PubChem CID54577207
Molecular FormulaC24H23FO6S2
Molecular Weight490.57 g/mol
Exact Mass490.09
IUPAC Namemethyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23FO6S2/c1-18(23(26)31-2)22(19-12-6-3-7-13-19)24(25,32(27,28)20-14-8-4-9-15-20)33(29,30)21-16-10-5-11-17-21/h3-18,22H,1-2H3/t18-,22-/m0/s1
InChIKeyFAXSLCXUFXSYTQ-AVRDEDQJSA-N
XLogP4.15
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate with MolForge

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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
(+/-)-2-[2-(Biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479702
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
Methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
CID 59016471
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
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
diethyl (2S,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 44634103
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 54577206
Methyl 4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
CID 76144017
methyl (3S)-4,4-bis(benzenesulfonyl)-3-(2-chlorophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966988

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate?
The IUPAC name of methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate (CID 54577207) is methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate.
What is the SMILES notation for methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate?
The canonical SMILES for methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate is COC(=O)[C@@H](C)[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate?
The InChIKey is FAXSLCXUFXSYTQ-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H23FO6S2/c1-18(23(26)31-2)22(19-12-6-3-7-13-19)24(25,32(27,28)20-14-8-4-9-15-20)33(29,30)21-16-10-5-11-17-21/h3-18,22H,1-2H3/t18-,22-/m0/s1.
What are the key properties of methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate?
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate has a molecular weight of 490.57 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 54577207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).