methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate

C24H21FO6S2 — CID 139256351

IUPACmethyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(c1ccccc1F)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO6S2/c1-17(23(26)31-2)22(20-15-9-10-16-21(20)25)24(32(27,28)18-11-5-3-6-12-18)33(29,30)19-13-7-4-8-14-19/h3-16,22,24H,1H2,2H3
InChIKeyODTXNUSSKULGQI-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.91
Rot. Bonds8

About methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate

methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate (PubChem CID 139256351) has the molecular formula C24H21FO6S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
PubChem CID139256351
Molecular FormulaC24H21FO6S2
Molecular Weight488.56 g/mol
Exact Mass488.08
IUPAC Namemethyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(c1ccccc1F)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO6S2/c1-17(23(26)31-2)22(20-15-9-10-16-21(20)25)24(32(27,28)18-11-5-3-6-12-18)33(29,30)19-13-7-4-8-14-19/h3-16,22,24H,1H2,2H3
InChIKeyODTXNUSSKULGQI-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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
6-Ethylsulfanyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11315675
5,5-Dimethyl-3-(3-fluorophenyl)-4-(4-methylsulphonyl) phenyl-2(5h)-furanone
CID 129651611
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate?
The IUPAC name of methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate (CID 139256351) is methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate.
What is the SMILES notation for methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate?
The canonical SMILES for methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate is C=C(C(=O)OC)C(c1ccccc1F)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate?
The InChIKey is ODTXNUSSKULGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO6S2/c1-17(23(26)31-2)22(20-15-9-10-16-21(20)25)24(32(27,28)18-11-5-3-6-12-18)33(29,30)19-13-7-4-8-14-19/h3-16,22,24H,1H2,2H3.
What are the key properties of methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate?
methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate has a molecular weight of 488.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate is sourced from PubChem (CID 139256351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).