tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate

C23H33FO6S — CID 157271912

IUPACtert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
SMILESCC1(CS(=O)(=O)c2ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc2)CCOCC1
InChIInChI=1S/C23H33FO6S/c1-22(2,3)30-21(25)10-5-18(15-24)16-29-19-6-8-20(9-7-19)31(26,27)17-23(4)11-13-28-14-12-23/h6-9,15H,5,10-14,16-17H2,1-4H3/b18-15+
InChIKeyHVIUYWLUVXAIFW-OBGWFSINSA-N
MW456.58 g/mol
LogP4.63
Rot. Bonds9

About tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate

tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate (PubChem CID 157271912) has the molecular formula C23H33FO6S and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
PubChem CID157271912
Molecular FormulaC23H33FO6S
Molecular Weight456.58 g/mol
Exact Mass456.20
IUPAC Nametert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
SMILESCC1(CS(=O)(=O)c2ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc2)CCOCC1
InChIInChI=1S/C23H33FO6S/c1-22(2,3)30-21(25)10-5-18(15-24)16-29-19-6-8-20(9-7-19)31(26,27)17-23(4)11-13-28-14-12-23/h6-9,15H,5,10-14,16-17H2,1-4H3/b18-15+
InChIKeyHVIUYWLUVXAIFW-OBGWFSINSA-N
XLogP4.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate with MolForge

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Related Compounds

tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
CID 161410788
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 160803357
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
CID 159986554
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
CID 159327454
tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate
CID 67554682
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl 4-[(4-methyloxan-4-yl)methylamino]-4-oxobutanoate
CID 106812233
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
CID 157431598
tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 20620877
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453
tert-butyl 3-[4-(1-methylcyclopropyl)phenoxy]propanoate
CID 59636847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
The IUPAC name of tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate (CID 157271912) is tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate is CC1(CS(=O)(=O)c2ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc2)CCOCC1.
What is the InChIKey of tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
The InChIKey is HVIUYWLUVXAIFW-OBGWFSINSA-N. The full InChI is InChI=1S/C23H33FO6S/c1-22(2,3)30-21(25)10-5-18(15-24)16-29-19-6-8-20(9-7-19)31(26,27)17-23(4)11-13-28-14-12-23/h6-9,15H,5,10-14,16-17H2,1-4H3/b18-15+.
What are the key properties of tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate has a molecular weight of 456.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate is sourced from PubChem (CID 157271912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).