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

C24H21FO6S2 — CID 54577206

IUPACmethyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO6S2/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/h3-17,22H,1H2,2H3/t22-/m0/s1
InChIKeyFTXUGVRYERPDOS-QFIPXVFZSA-N
MW488.56 g/mol
LogP4.07
Rot. Bonds8

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

methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate (PubChem CID 54577206) has the molecular formula C24H21FO6S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
PubChem CID54577206
Molecular FormulaC24H21FO6S2
Molecular Weight488.56 g/mol
Exact Mass488.08
IUPAC Namemethyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO6S2/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/h3-17,22H,1H2,2H3/t22-/m0/s1
InChIKeyFTXUGVRYERPDOS-QFIPXVFZSA-N
XLogP4.07
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
5,5-Dimethyl-3-(3-fluorophenyl)-4-(4-methylsulphonyl) phenyl-2(5h)-furanone
CID 129651611
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
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
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(3-chlorophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966989
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(4-chlorophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966990
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(3-bromophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966992
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966993
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-methylphenyl)butanoate
CID 101966996

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate (CID 54577206) is methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate is C=C(C(=O)OC)[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate?
The InChIKey is FTXUGVRYERPDOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21FO6S2/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/h3-17,22H,1H2,2H3/t22-/m0/s1.
What are the key properties of methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate?
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate has a molecular weight of 488.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-phenylbutanoate is sourced from PubChem (CID 54577206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).