ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate

C26H32BrO9S2- — CID 159316240

IUPACethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate
SMILESC=C(CBr)C(=O)OCC.C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16O4S.C7H8O3S.C6H9BrO2/c1-4-17-13(14)11(3)9-18(15,16)12-7-5-10(2)6-8-12;1-6-2-4-7(5-3-6)11(8,9)10;1-3-9-6(8)5(2)4-7/h5-8H,3-4,9H2,1-2H3;2-5H,1H3,(H,8,9,10);2-4H2,1H3/p-1
InChIKeyWMOCKZUERSBLRN-UHFFFAOYSA-M
MW632.57 g/mol
LogP4.29
Rot. Bonds9

About ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate

ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate (PubChem CID 159316240) has the molecular formula C26H32BrO9S2- and a molecular weight of 632.57 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate
PubChem CID159316240
Molecular FormulaC26H32BrO9S2-
Molecular Weight632.57 g/mol
Exact Mass631.07
IUPAC Nameethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate
SMILESC=C(CBr)C(=O)OCC.C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16O4S.C7H8O3S.C6H9BrO2/c1-4-17-13(14)11(3)9-18(15,16)12-7-5-10(2)6-8-12;1-6-2-4-7(5-3-6)11(8,9)10;1-3-9-6(8)5(2)4-7/h5-8H,3-4,9H2,1-2H3;2-5H,1H3,(H,8,9,10);2-4H2,1H3/p-1
InChIKeyWMOCKZUERSBLRN-UHFFFAOYSA-M
XLogP4.29
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650319
2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 134503885
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate (CID 159316240) is ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate is C=C(CBr)C(=O)OCC.C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate?
The InChIKey is WMOCKZUERSBLRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O4S.C7H8O3S.C6H9BrO2/c1-4-17-13(14)11(3)9-18(15,16)12-7-5-10(2)6-8-12;1-6-2-4-7(5-3-6)11(8,9)10;1-3-9-6(8)5(2)4-7/h5-8H,3-4,9H2,1-2H3;2-5H,1H3,(H,8,9,10);2-4H2,1H3/p-1.
What are the key properties of ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate?
ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate has a molecular weight of 632.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate is sourced from PubChem (CID 159316240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).