2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate

C18H26O5S — CID 171762673

IUPAC2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)CC(C)C(C)(C)c1ccc(O)cc1
InChIInChI=1S/C18H26O5S/c1-13(2)17(20)23-10-11-24(21,22)12-14(3)18(4,5)15-6-8-16(19)9-7-15/h6-9,14,19H,1,10-12H2,2-5H3
InChIKeyAWRMPZDSXJXWIZ-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.84
Rot. Bonds8

About 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate

2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate (PubChem CID 171762673) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate
PubChem CID171762673
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCS(=O)(=O)CC(C)C(C)(C)c1ccc(O)cc1
InChIInChI=1S/C18H26O5S/c1-13(2)17(20)23-10-11-24(21,22)12-14(3)18(4,5)15-6-8-16(19)9-7-15/h6-9,14,19H,1,10-12H2,2-5H3
InChIKeyAWRMPZDSXJXWIZ-UHFFFAOYSA-N
XLogP2.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
2-[3-[2-(2-methylpropanoyloxy)ethylsulfonyl]-2-(2-methylprop-2-enoyloxy)propyl]sulfonylethyl 2-methylpropanoate
CID 171762771
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate
CID 150252991
2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 130411797
2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate
CID 59689350
4-(2-methyl-3-sulfanylbutan-2-yl)phenol
CID 115020824
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate (CID 171762673) is 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCS(=O)(=O)CC(C)C(C)(C)c1ccc(O)cc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate?
The InChIKey is AWRMPZDSXJXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-13(2)17(20)23-10-11-24(21,22)12-14(3)18(4,5)15-6-8-16(19)9-7-15/h6-9,14,19H,1,10-12H2,2-5H3.
What are the key properties of 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate?
2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate has a molecular weight of 354.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)-2,3-dimethylbutyl]sulfonylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 171762673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).