4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate

C22H21O6S- — CID 123924379

IUPAC4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
SMILESCCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3ccccc23)c1
InChIInChI=1S/C22H22O6S/c1-3-15(2)16-7-6-8-17(13-16)27-14-22(23)28-20-11-12-21(29(24,25)26)19-10-5-4-9-18(19)20/h4-13,15H,3,14H2,1-2H3,(H,24,25,26)/p-1
InChIKeyFIIYLVIESZLWTO-UHFFFAOYSA-M
MW413.47 g/mol
LogP4.24
Rot. Bonds7

About 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate

4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate (PubChem CID 123924379) has the molecular formula C22H21O6S- and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
PubChem CID123924379
Molecular FormulaC22H21O6S-
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
SMILESCCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3ccccc23)c1
InChIInChI=1S/C22H22O6S/c1-3-15(2)16-7-6-8-17(13-16)27-14-22(23)28-20-11-12-21(29(24,25)26)19-10-5-4-9-18(19)20/h4-13,15H,3,14H2,1-2H3,(H,24,25,26)/p-1
InChIKeyFIIYLVIESZLWTO-UHFFFAOYSA-M
XLogP4.24
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123811543
bis[(1E)-buta-1,3-dienyl]-(3-methoxyphenyl)sulfanium;5-[[2-(3-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;5-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;tris(triphenylsulfanium)
CID 161006839
5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161328065
2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223
4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-2-methylbenzenesulfonate;5-[[2-(4-butan-2-ylphenoxy)acetyl]amino]naphthalene-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;7-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;(4-methylphenyl)-diphenylsulfanium;tetrakis(triphenylsulfanium)
CID 158957679
4-butan-2-yl-1-(1-ethoxyethoxy)-2-methoxybenzene;(4-butan-2-yl-2-methoxyphenyl) tert-butyl carbonate;tert-butyl 2-(3-butan-2-ylphenoxy)acetate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 161347640
4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-2-methylbenzenesulfonate;6-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;7-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-2-sulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
CID 161338060
(2-tert-butylphenyl) 2-(3-ethylphenoxy)acetate
CID 19179473
tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
CID 58325712
5-[[2-(6-butan-2-ylnaphthalen-2-yl)oxyacetyl]-methylamino]naphthalene-1-sulfonate;4-[2-(5-butan-2-ylnaphthalen-1-yl)oxyacetyl]oxybenzenesulfonate;4-[2-(6-butan-2-ylnaphthalen-2-yl)oxyacetyl]oxybenzenesulfonate;2-(4-butan-2-ylnaphthalen-1-yl)oxycarbonylbenzenesulfonate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium)
CID 159871176
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
1-butan-2-yl-3-(2,3-dimethylbutoxy)benzene
CID 130224186

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate?
The IUPAC name of 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate (CID 123924379) is 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate.
What is the SMILES notation for 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate?
The canonical SMILES for 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate is CCC(C)c1cccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])c3ccccc23)c1.
What is the InChIKey of 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate?
The InChIKey is FIIYLVIESZLWTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22O6S/c1-3-15(2)16-7-6-8-17(13-16)27-14-22(23)28-20-11-12-21(29(24,25)26)19-10-5-4-9-18(19)20/h4-13,15H,3,14H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate?
4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate has a molecular weight of 413.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate is sourced from PubChem (CID 123924379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).