[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate

C32H38F2O8S2 — CID 91368002

IUPAC[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H38F2O8S2/c1-30(2,3)21-28(35)40-23-32(33,34)44(37,38)42-43(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-19-17-24(18-20-27)39-22-29(36)41-31(4,5)6/h7-20H,21-23H2,1-6H3
InChIKeyFEAMSRKCSYQKJC-UHFFFAOYSA-N
MW652.78 g/mol
LogP7.52
Rot. Bonds12

About [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate

[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate (PubChem CID 91368002) has the molecular formula C32H38F2O8S2 and a molecular weight of 652.78 g/mol. Its IUPAC name is [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate
PubChem CID91368002
Molecular FormulaC32H38F2O8S2
Molecular Weight652.78 g/mol
Exact Mass652.20
IUPAC Name[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H38F2O8S2/c1-30(2,3)21-28(35)40-23-32(33,34)44(37,38)42-43(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-19-17-24(18-20-27)39-22-29(36)41-31(4,5)6/h7-20H,21-23H2,1-6H3
InChIKeyFEAMSRKCSYQKJC-UHFFFAOYSA-N
XLogP7.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

(4-(4-Ethoxycarbonylmethoxybenzenesulfonyl)phenoxy)acetic acid ethyl ester
CID 257599
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester
CID 213319
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
Octanoic acid, 2,2'-(sufonylbis(4,1-phenyleneoxy))bis-, diethyl ester
CID 3047433
Dimethyl 2,2'-[sulfonylbis(4,1-phenyleneoxy)]diacetate
CID 1368450
Ethyl 2-[4-[4-(3-methylbut-2-enoxy)phenyl]sulfonylphenoxy]acetate
CID 177642461
Ethyl 2-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]acetate
CID 177643543
Ethyl 2-[4-(4-prop-2-enoxyphenyl)sulfonylphenoxy]acetate
CID 177644233
ethyl 2-[4-[4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]phenyl]sulfonylphenoxy]acetate
CID 177644852
Tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate
CID 2782317
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy] acetate, triflate salt
CID 2782318

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate (CID 91368002) is [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate?
The InChIKey is FEAMSRKCSYQKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2O8S2/c1-30(2,3)21-28(35)40-23-32(33,34)44(37,38)42-43(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-19-17-24(18-20-27)39-22-29(36)41-31(4,5)6/h7-20H,21-23H2,1-6H3.
What are the key properties of [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate?
[2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate has a molecular weight of 652.78 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91368002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).