1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile

C89H119N3O17S2 — CID 158774842

IUPAC1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile
SMILESC=CC(=O)OCCOC(C)Oc1ccc(C(C)CC)cc1.CCC(C)(C#N)c1ccc(OC(C)OCCC#N)cc1.CCC(C)c1ccc(OC(C)OCCOS(=O)(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCS(=O)(=O)c2ccccc2)cc1.CCC(OCCC#N)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C20H26O5S.C20H26O4S.C17H24O4.C16H20N2O2.C16H23NO2/c1-4-16(2)18-10-12-19(13-11-18)25-17(3)23-14-15-24-26(21,22)20-8-6-5-7-9-20;1-4-16(2)18-10-12-19(13-11-18)24-17(3)23-14-15-25(21,22)20-8-6-5-7-9-20;1-5-13(3)15-7-9-16(10-8-15)21-14(4)19-11-12-20-17(18)6-2;1-4-16(3,12-18)14-6-8-15(9-7-14)20-13(2)19-11-5-10-17;1-4-13(3)14-7-9-15(10-8-14)19-16(5-2)18-12-6-11-17/h5-13,16-17H,4,14-15H2,1-3H3;5-13,16-17H,4,14-15H2,1-3H3;6-10,13-14H,2,5,11-12H2,1,3-4H3;6-9,13H,4-5,11H2,1-3H3;7-10,13,16H,4-6,12H2,1-3H3
InChIKeyIQIPCWPXHDXRKJ-UHFFFAOYSA-N
MW1567.07 g/mol
LogP20.21
Rot. Bonds43

About 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile

1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile (PubChem CID 158774842) has the molecular formula C89H119N3O17S2 and a molecular weight of 1567.07 g/mol. Its IUPAC name is 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile
PubChem CID158774842
Molecular FormulaC89H119N3O17S2
Molecular Weight1567.07 g/mol
Exact Mass1565.80
IUPAC Name1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile
SMILESC=CC(=O)OCCOC(C)Oc1ccc(C(C)CC)cc1.CCC(C)(C#N)c1ccc(OC(C)OCCC#N)cc1.CCC(C)c1ccc(OC(C)OCCOS(=O)(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCS(=O)(=O)c2ccccc2)cc1.CCC(OCCC#N)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C20H26O5S.C20H26O4S.C17H24O4.C16H20N2O2.C16H23NO2/c1-4-16(2)18-10-12-19(13-11-18)25-17(3)23-14-15-24-26(21,22)20-8-6-5-7-9-20;1-4-16(2)18-10-12-19(13-11-18)24-17(3)23-14-15-25(21,22)20-8-6-5-7-9-20;1-5-13(3)15-7-9-16(10-8-15)21-14(4)19-11-12-20-17(18)6-2;1-4-16(3,12-18)14-6-8-15(9-7-14)20-13(2)19-11-5-10-17;1-4-13(3)14-7-9-15(10-8-14)19-16(5-2)18-12-6-11-17/h5-13,16-17H,4,14-15H2,1-3H3;5-13,16-17H,4,14-15H2,1-3H3;6-10,13-14H,2,5,11-12H2,1,3-4H3;6-9,13H,4-5,11H2,1-3H3;7-10,13,16H,4-6,12H2,1-3H3
InChIKeyIQIPCWPXHDXRKJ-UHFFFAOYSA-N
XLogP20.21
TPSA267.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001567.07
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile with MolForge

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Related Compounds

1-[1-[3-(benzenesulfonyl)propoxy]ethoxy]-4-(1-iodopropan-2-yl)benzene
CID 163432142
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl furan-2-carboxylate
CID 20721855
bis(1-butan-2-yl-4-ethenylbenzene);(4-butan-2-ylphenyl) prop-2-enoate;bis(1,4-di(butan-2-yl)benzene);bis(5-methylheptyl prop-2-enoate);styrene
CID 159982736
2-[1-(2-bromo-4-butan-2-ylphenoxy)ethoxy]ethyl acetate;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalene;2-[1-(4-butan-2-ylphenoxy)propoxy]ethyl acetate;2-[1-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethyl benzoate
CID 158620880
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944
[2-(2-hydroxypropoxy)-2-[4-[1-[4-[1-(2-hydroxypropoxy)-2-prop-2-enoyloxyethoxy]phenyl]propyl]phenoxy]ethyl] prop-2-enoate
CID 70568578
1-[1-[1-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 175190868
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile?
The IUPAC name of 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile (CID 158774842) is 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile.
What is the SMILES notation for 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile?
The canonical SMILES for 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile is C=CC(=O)OCCOC(C)Oc1ccc(C(C)CC)cc1.CCC(C)(C#N)c1ccc(OC(C)OCCC#N)cc1.CCC(C)c1ccc(OC(C)OCCOS(=O)(=O)c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCS(=O)(=O)c2ccccc2)cc1.CCC(OCCC#N)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile?
The InChIKey is IQIPCWPXHDXRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S.C20H26O4S.C17H24O4.C16H20N2O2.C16H23NO2/c1-4-16(2)18-10-12-19(13-11-18)25-17(3)23-14-15-24-26(21,22)20-8-6-5-7-9-20;1-4-16(2)18-10-12-19(13-11-18)24-17(3)23-14-15-25(21,22)20-8-6-5-7-9-20;1-5-13(3)15-7-9-16(10-8-15)21-14(4)19-11-12-20-17(18)6-2;1-4-16(3,12-18)14-6-8-15(9-7-14)20-13(2)19-11-5-10-17;1-4-13(3)14-7-9-15(10-8-14)19-16(5-2)18-12-6-11-17/h5-13,16-17H,4,14-15H2,1-3H3;5-13,16-17H,4,14-15H2,1-3H3;6-10,13-14H,2,5,11-12H2,1,3-4H3;6-9,13H,4-5,11H2,1-3H3;7-10,13,16H,4-6,12H2,1-3H3.
What are the key properties of 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile?
1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile has a molecular weight of 1567.07 g/mol, XLogP of 20.21, 43 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(benzenesulfonyl)ethoxy]ethoxy]-4-butan-2-ylbenzene;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl benzenesulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl prop-2-enoate;3-[1-(4-butan-2-ylphenoxy)propoxy]propanenitrile;2-[4-[1-(2-cyanoethoxy)ethoxy]phenyl]-2-methylbutanenitrile is sourced from PubChem (CID 158774842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).