(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene

C24H24F2O5S3 — CID 174988276

IUPAC(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
SMILESC=C(C)C(=O)OCC(F)(F)S.O=S(=O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3S2.C6H8F2O2S/c19-23(20,21)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2)5(9)10-3-6(7,8)11/h1-15H,(H,19,20,21);11H,1,3H2,2H3
InChIKeyBBDCPFNRXNOFGV-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.40
Rot. Bonds7

About (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene

(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene (PubChem CID 174988276) has the molecular formula C24H24F2O5S3 and a molecular weight of 526.65 g/mol. Its IUPAC name is (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene.

Molecular Properties

Compound Name(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
PubChem CID174988276
Molecular FormulaC24H24F2O5S3
Molecular Weight526.65 g/mol
Exact Mass526.08
IUPAC Name(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
SMILESC=C(C)C(=O)OCC(F)(F)S.O=S(=O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3S2.C6H8F2O2S/c19-23(20,21)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2)5(9)10-3-6(7,8)11/h1-15H,(H,19,20,21);11H,1,3H2,2H3
InChIKeyBBDCPFNRXNOFGV-UHFFFAOYSA-N
XLogP6.40
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
CID 160736993
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2-[dihydroxy-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-oxo-λ6-sulfanyl]-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 123329091
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
CID 158963234

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene?
The IUPAC name of (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene (CID 174988276) is (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene.
What is the SMILES notation for (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene?
The canonical SMILES for (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene is C=C(C)C(=O)OCC(F)(F)S.O=S(=O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene?
The InChIKey is BBDCPFNRXNOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S2.C6H8F2O2S/c19-23(20,21)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(2)5(9)10-3-6(7,8)11/h1-15H,(H,19,20,21);11H,1,3H2,2H3.
What are the key properties of (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene?
(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene has a molecular weight of 526.65 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene is sourced from PubChem (CID 174988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).