10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate

C25H36O6S — CID 150357429

IUPAC10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H36O6S/c1-20(2)24(26)30-17-11-9-7-5-6-8-10-12-18-31-25(27)22(4)19-32(28,29)23-15-13-21(3)14-16-23/h13-16H,1,4-12,17-19H2,2-3H3
InChIKeyGVAHYFRPOVGYEJ-UHFFFAOYSA-N
MW464.62 g/mol
LogP5.11
Rot. Bonds16

About 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate

10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (PubChem CID 150357429) has the molecular formula C25H36O6S and a molecular weight of 464.62 g/mol. Its IUPAC name is 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.

Molecular Properties

Compound Name10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
PubChem CID150357429
Molecular FormulaC25H36O6S
Molecular Weight464.62 g/mol
Exact Mass464.22
IUPAC Name10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H36O6S/c1-20(2)24(26)30-17-11-9-7-5-6-8-10-12-18-31-25(27)22(4)19-32(28,29)23-15-13-21(3)14-16-23/h13-16H,1,4-12,17-19H2,2-3H3
InChIKeyGVAHYFRPOVGYEJ-UHFFFAOYSA-N
XLogP5.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
2-(2-ethoxyethoxy)ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650319
2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 134503885
4-[methyl-(4-methylphenyl)sulfonylsulfamoyl]butyl 2-methylprop-2-enoate
CID 23554070
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate
CID 159316240
butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
CID 67896874
8-(4-hydroxy-3-methylphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745500
2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 172829854
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069

Frequently Asked Questions

What is the IUPAC name of 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The IUPAC name of 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (CID 150357429) is 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.
What is the SMILES notation for 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The canonical SMILES for 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The InChIKey is GVAHYFRPOVGYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6S/c1-20(2)24(26)30-17-11-9-7-5-6-8-10-12-18-31-25(27)22(4)19-32(28,29)23-15-13-21(3)14-16-23/h13-16H,1,4-12,17-19H2,2-3H3.
What are the key properties of 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate has a molecular weight of 464.62 g/mol, XLogP of 5.11, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is sourced from PubChem (CID 150357429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).