propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate

C22H23FO6S — CID 175877344

IUPACpropan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(/C=C/S(=O)(=O)F)cc2)cc1
InChIInChI=1S/C22H23FO6S/c1-15(2)28-21(25)22(3,4)29-19-11-9-18(10-12-19)20(24)17-7-5-16(6-8-17)13-14-30(23,26)27/h5-15H,1-4H3/b14-13+
InChIKeyIPLIFZMFIWDWOH-BUHFOSPRSA-N
MW434.49 g/mol
LogP4.30
Rot. Bonds8

About propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate

propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate (PubChem CID 175877344) has the molecular formula C22H23FO6S and a molecular weight of 434.49 g/mol. Its IUPAC name is propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate
PubChem CID175877344
Molecular FormulaC22H23FO6S
Molecular Weight434.49 g/mol
Exact Mass434.12
IUPAC Namepropan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(/C=C/S(=O)(=O)F)cc2)cc1
InChIInChI=1S/C22H23FO6S/c1-15(2)28-21(25)22(3,4)29-19-11-9-18(10-12-19)20(24)17-7-5-16(6-8-17)13-14-30(23,26)27/h5-15H,1-4H3/b14-13+
InChIKeyIPLIFZMFIWDWOH-BUHFOSPRSA-N
XLogP4.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[4-(4-hydroxybenzoyl)phenoxy]-2-methylpropanoate
CID 23328939
propan-2-yl 2-[4-(4-aminobenzoyl)phenoxy]-2-methylpropanoate
CID 145449077
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
4-[1-benzyl-5-methyl-4-[2-[4-[4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxybenzoyl]phenyl]ethenyl]-2-oxo-3-pyridinyl]butanoic acid
CID 175076953
propan-2-yl 2-[4-(4-chlorobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145134
propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594149
propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 59685204
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 67248535
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141788

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate (CID 175877344) is propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(/C=C/S(=O)(=O)F)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate?
The InChIKey is IPLIFZMFIWDWOH-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H23FO6S/c1-15(2)28-21(25)22(3,4)29-19-11-9-18(10-12-19)20(24)17-7-5-16(6-8-17)13-14-30(23,26)27/h5-15H,1-4H3/b14-13+.
What are the key properties of propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate?
propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate has a molecular weight of 434.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 175877344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).