benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate

C21H21F3O5S — CID 123773355

IUPACbenzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
SMILESCC1(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21F3O5S/c1-20(29-30(26,27)18-9-7-17(8-10-18)21(22,23)24)12-11-16(13-20)19(25)28-14-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3
InChIKeyIXUVWWKTZWFPPV-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.71
Rot. Bonds6

About benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate

benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate (PubChem CID 123773355) has the molecular formula C21H21F3O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
PubChem CID123773355
Molecular FormulaC21H21F3O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Namebenzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
SMILESCC1(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21F3O5S/c1-20(29-30(26,27)18-9-7-17(8-10-18)21(22,23)24)12-11-16(13-20)19(25)28-14-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3
InChIKeyIXUVWWKTZWFPPV-UHFFFAOYSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetate
CID 138968371
ethyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 86677043
ethyl (2S)-5-hydroxy-6-(4-methylphenyl)sulfonyloxy-4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)hexanoate
CID 88192119
cis-ethyl (1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414023
Ethyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414024
benzyl (1S,3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414065
trans-benzyl (1R,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414066
Benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 89414067
benzyl (1S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 140675526
benzyl (1S,3R)-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
CID 140675527
[3-[(3,4,5-Trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate
CID 165037768
Benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate
CID 10001277

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The IUPAC name of benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate (CID 123773355) is benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate is CC1(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The InChIKey is IXUVWWKTZWFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O5S/c1-20(29-30(26,27)18-9-7-17(8-10-18)21(22,23)24)12-11-16(13-20)19(25)28-14-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3.
What are the key properties of benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate is sourced from PubChem (CID 123773355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).