tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate

C23H37O8PS — CID 118362362

IUPACtert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate
SMILESCCCCOP(=O)(CCC(=O)OC(C)(C)C)CCS(=O)(=O)CCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H37O8PS/c1-6-7-13-30-32(26,15-12-22(25)31-23(3,4)5)16-18-33(27,28)17-14-29-21-10-8-20(9-11-21)19(2)24/h8-11H,6-7,12-18H2,1-5H3
InChIKeyIGRDARWAGXODMK-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.51
Rot. Bonds15

About tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate

tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate (PubChem CID 118362362) has the molecular formula C23H37O8PS and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate
PubChem CID118362362
Molecular FormulaC23H37O8PS
Molecular Weight504.58 g/mol
Exact Mass504.19
IUPAC Nametert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate
SMILESCCCCOP(=O)(CCC(=O)OC(C)(C)C)CCS(=O)(=O)CCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H37O8PS/c1-6-7-13-30-32(26,15-12-22(25)31-23(3,4)5)16-18-33(27,28)17-14-29-21-10-8-20(9-11-21)19(2)24/h8-11H,6-7,12-18H2,1-5H3
InChIKeyIGRDARWAGXODMK-UHFFFAOYSA-N
XLogP4.51
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate
CID 118426468
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
1-(4-acetylphenoxy)heptan-4-one
CID 155105083
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
(NE)-N-[1-[4-(2-propylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725509
1-(4-acetylphenoxy)nonadecan-2-one
CID 70227901
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate (CID 118362362) is tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate is CCCCOP(=O)(CCC(=O)OC(C)(C)C)CCS(=O)(=O)CCOc1ccc(C(C)=O)cc1.
What is the InChIKey of tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate?
The InChIKey is IGRDARWAGXODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37O8PS/c1-6-7-13-30-32(26,15-12-22(25)31-23(3,4)5)16-18-33(27,28)17-14-29-21-10-8-20(9-11-21)19(2)24/h8-11H,6-7,12-18H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate?
tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate has a molecular weight of 504.58 g/mol, XLogP of 4.51, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(4-acetylphenoxy)ethylsulfonyl]ethyl-butoxyphosphoryl]propanoate is sourced from PubChem (CID 118362362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).