[1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate

C25H24F2O6S2 — CID 140560273

IUPAC[1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(F)(F)C(=O)OC(C)(C)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24F2O6S2/c1-18-14-16-19(17-15-18)25(26,27)22(28)33-24(2,3)23(34(29,30)20-10-6-4-7-11-20)35(31,32)21-12-8-5-9-13-21/h4-17,23H,1-3H3
InChIKeyCVGGAAYXIYVHKB-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.68
Rot. Bonds8

About [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate

[1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate (PubChem CID 140560273) has the molecular formula C25H24F2O6S2 and a molecular weight of 522.59 g/mol. Its IUPAC name is [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate
PubChem CID140560273
Molecular FormulaC25H24F2O6S2
Molecular Weight522.59 g/mol
Exact Mass522.10
IUPAC Name[1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(F)(F)C(=O)OC(C)(C)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24F2O6S2/c1-18-14-16-19(17-15-18)25(26,27)22(28)33-24(2,3)23(34(29,30)20-10-6-4-7-11-20)35(31,32)21-12-8-5-9-13-21/h4-17,23H,1-3H3
InChIKeyCVGGAAYXIYVHKB-UHFFFAOYSA-N
XLogP4.68
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate 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

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
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-methylphenyl)butanoate
CID 101966996
Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
CID 129748480
Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
CID 129748734
Methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
CID 139256350
(R)-3-((3,4-Difluorophenyl)sulfonyl)-2-methyl-2-(p-tolyl)propanoic acid
CID 155510323
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
6-Methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 10179609
Ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
CID 12831606

Frequently Asked Questions

What is the IUPAC name of [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate?
The IUPAC name of [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate (CID 140560273) is [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate.
What is the SMILES notation for [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate?
The canonical SMILES for [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate is Cc1ccc(C(F)(F)C(=O)OC(C)(C)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate?
The InChIKey is CVGGAAYXIYVHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O6S2/c1-18-14-16-19(17-15-18)25(26,27)22(28)33-24(2,3)23(34(29,30)20-10-6-4-7-11-20)35(31,32)21-12-8-5-9-13-21/h4-17,23H,1-3H3.
What are the key properties of [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate?
[1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate has a molecular weight of 522.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-bis(benzenesulfonyl)-2-methylpropan-2-yl] 2,2-difluoro-2-(4-methylphenyl)acetate is sourced from PubChem (CID 140560273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).