methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate

C25H21F3O6S2 — CID 139256350

IUPACmethyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESC=C(C(=O)OC)C(c1ccc(C(F)(F)F)cc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21F3O6S2/c1-17(23(29)34-2)22(18-13-15-19(16-14-18)25(26,27)28)24(35(30,31)20-9-5-3-6-10-20)36(32,33)21-11-7-4-8-12-21/h3-16,22,24H,1H2,2H3
InChIKeyNKAASNLYGWCEAU-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.79
Rot. Bonds8

About methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate

methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 139256350) has the molecular formula C25H21F3O6S2 and a molecular weight of 538.57 g/mol. Its IUPAC name is methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID139256350
Molecular FormulaC25H21F3O6S2
Molecular Weight538.57 g/mol
Exact Mass538.07
IUPAC Namemethyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESC=C(C(=O)OC)C(c1ccc(C(F)(F)F)cc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21F3O6S2/c1-17(23(29)34-2)22(18-13-15-19(16-14-18)25(26,27)28)24(35(30,31)20-9-5-3-6-10-20)36(32,33)21-11-7-4-8-12-21/h3-16,22,24H,1H2,2H3
InChIKeyNKAASNLYGWCEAU-UHFFFAOYSA-N
XLogP4.79
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate 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
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
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
methyl (3R)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluoro-2-methylidenebutanoate
CID 101966993
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-methylphenyl)butanoate
CID 101966996
Methyl 4-[2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]benzoate
CID 138972394

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate (CID 139256350) is methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate is C=C(C(=O)OC)C(c1ccc(C(F)(F)F)cc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is NKAASNLYGWCEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O6S2/c1-17(23(29)34-2)22(18-13-15-19(16-14-18)25(26,27)28)24(35(30,31)20-9-5-3-6-10-20)36(32,33)21-11-7-4-8-12-21/h3-16,22,24H,1H2,2H3.
What are the key properties of methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate?
methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 538.57 g/mol, XLogP of 4.79, 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)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 139256350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).