phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate

C21H22F2O4S — CID 163297691

IUPACphenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate
SMILESO=C(CC1CCCCC1C(F)(F)S(=O)(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H22F2O4S/c22-21(23,28(25,26)18-12-5-2-6-13-18)19-14-8-7-9-16(19)15-20(24)27-17-10-3-1-4-11-17/h1-6,10-13,16,19H,7-9,14-15H2
InChIKeyRYMSFFHGRZSYMC-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.86
Rot. Bonds6

About phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate

phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate (PubChem CID 163297691) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Namephenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate
PubChem CID163297691
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Namephenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate
SMILESO=C(CC1CCCCC1C(F)(F)S(=O)(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H22F2O4S/c22-21(23,28(25,26)18-12-5-2-6-13-18)19-14-8-7-9-16(19)15-20(24)27-17-10-3-1-4-11-17/h1-6,10-13,16,19H,7-9,14-15H2
InChIKeyRYMSFFHGRZSYMC-UHFFFAOYSA-N
XLogP4.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982821
2-Fluorophenyl {4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxidotetrahydro-3-thienyl}acetate
CID 15945615
(4-cyclopentylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969874
tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
CID 71602250
(4-propan-2-ylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145967956
[4-(trifluoromethyl)phenyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969990
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-Pentyl-cyclohexanecarboxylic acid 4-(trifluoro-methanesulfonyl)-phenyl ester
CID 129658669
(1R,3aS,9bR)-1-(difluoromethyl)-2-methylene-3a-(phenylsulfonyl)-2,3,3a,9b-tetrahydrocyclopenta[c]chromen-4(1H)-one
CID 145453071
Phenyl 4,4-difluoro-4-(phenylsulfonyl)butanoate
CID 163297767
(E)-1-cyclohexyl-5-((4-(trifluoromethoxy)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359692
Sulfonylbis(4,1-phenylene) bis(2,2,3,3,4,4,4-heptafluorobutanoate)
CID 91743109

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate?
The IUPAC name of phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate (CID 163297691) is phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate.
What is the SMILES notation for phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate?
The canonical SMILES for phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate is O=C(CC1CCCCC1C(F)(F)S(=O)(=O)c1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate?
The InChIKey is RYMSFFHGRZSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4S/c22-21(23,28(25,26)18-12-5-2-6-13-18)19-14-8-7-9-16(19)15-20(24)27-17-10-3-1-4-11-17/h1-6,10-13,16,19H,7-9,14-15H2.
What are the key properties of phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate?
phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate has a molecular weight of 408.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[2-[benzenesulfonyl(difluoro)methyl]cyclohexyl]acetate is sourced from PubChem (CID 163297691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).