2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)

C99H89Br24O39S3-3 — CID 159972464

IUPAC2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)
SMILESCCCOC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)C#CC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCCC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br.O=C(CC(=O)Oc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].O=C(COc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].O=C(COc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-]
InChIInChI=1S/C15H17Br3O4.C14H15Br3O4.C13H13Br3O4.C13H11Br3O4.C13H9Br3O4.C11H9Br3O7S.2C10H9Br3O6S/c1-2-7-21-13(19)5-3-4-6-14(20)22-15-11(17)8-10(16)9-12(15)18;1-2-6-20-12(18)4-3-5-13(19)21-14-10(16)7-9(15)8-11(14)17;3*1-2-5-19-11(17)3-4-12(18)20-13-9(15)6-8(14)7-10(13)16;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;2*11-6-3-7(12)10(8(13)4-6)19-5-9(14)18-1-2-20(15,16)17/h8-9H,2-7H2,1H3;7-8H,2-6H2,1H3;6-7H,2-5H2,1H3;3-4,6-7H,2,5H2,1H3;6-7H,2,5H2,1H3;3-4H,1-2,5H2,(H,17,18,19);2*3-4H,1-2,5H2,(H,15,16,17)/p-3/b;;;4-3+;;;;
InChIKeyOESMGWIZLCKIID-JLFKWHAXSA-K
MW3916.66 g/mol
LogP30.47
Rot. Bonds47

About 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)

2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate) (PubChem CID 159972464) has the molecular formula C99H89Br24O39S3-3 and a molecular weight of 3916.66 g/mol. Its IUPAC name is 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate).

Molecular Properties

Compound Name2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)
PubChem CID159972464
Molecular FormulaC99H89Br24O39S3-3
Molecular Weight3916.66 g/mol
Exact Mass3891.46
IUPAC Name2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)
SMILESCCCOC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)C#CC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCCC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br.O=C(CC(=O)Oc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].O=C(COc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].O=C(COc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-]
InChIInChI=1S/C15H17Br3O4.C14H15Br3O4.C13H13Br3O4.C13H11Br3O4.C13H9Br3O4.C11H9Br3O7S.2C10H9Br3O6S/c1-2-7-21-13(19)5-3-4-6-14(20)22-15-11(17)8-10(16)9-12(15)18;1-2-6-20-12(18)4-3-5-13(19)21-14-10(16)7-9(15)8-11(14)17;3*1-2-5-19-11(17)3-4-12(18)20-13-9(15)6-8(14)7-10(13)16;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;2*11-6-3-7(12)10(8(13)4-6)19-5-9(14)18-1-2-20(15,16)17/h8-9H,2-7H2,1H3;7-8H,2-6H2,1H3;6-7H,2-5H2,1H3;3-4,6-7H,2,5H2,1H3;6-7H,2,5H2,1H3;3-4H,1-2,5H2,(H,17,18,19);2*3-4H,1-2,5H2,(H,15,16,17)/p-3/b;;;4-3+;;;;
InChIKeyOESMGWIZLCKIID-JLFKWHAXSA-K
XLogP30.47
TPSA558.26 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003916.66
LogP ≤ 530.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

Analyze 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)?
The IUPAC name of 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate) (CID 159972464) is 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate).
What is the SMILES notation for 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)?
The canonical SMILES for 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate) is CCCOC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)C#CC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCCC(=O)Oc1c(Br)cc(Br)cc1Br.CCCOC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br.O=C(CC(=O)Oc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].O=C(COc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].O=C(COc1c(Br)cc(Br)cc1Br)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)?
The InChIKey is OESMGWIZLCKIID-JLFKWHAXSA-K. The full InChI is InChI=1S/C15H17Br3O4.C14H15Br3O4.C13H13Br3O4.C13H11Br3O4.C13H9Br3O4.C11H9Br3O7S.2C10H9Br3O6S/c1-2-7-21-13(19)5-3-4-6-14(20)22-15-11(17)8-10(16)9-12(15)18;1-2-6-20-12(18)4-3-5-13(19)21-14-10(16)7-9(15)8-11(14)17;3*1-2-5-19-11(17)3-4-12(18)20-13-9(15)6-8(14)7-10(13)16;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;2*11-6-3-7(12)10(8(13)4-6)19-5-9(14)18-1-2-20(15,16)17/h8-9H,2-7H2,1H3;7-8H,2-6H2,1H3;6-7H,2-5H2,1H3;3-4,6-7H,2,5H2,1H3;6-7H,2,5H2,1H3;3-4H,1-2,5H2,(H,17,18,19);2*3-4H,1-2,5H2,(H,15,16,17)/p-3/b;;;4-3+;;;;.
What are the key properties of 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate)?
2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate) has a molecular weight of 3916.66 g/mol, XLogP of 30.47, 47 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxyethanesulfonate;1-O-propyl 4-O-(2,4,6-tribromophenyl) butanedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) (E)-but-2-enedioate;1-O-propyl 4-O-(2,4,6-tribromophenyl) but-2-ynedioate;1-O-propyl 6-O-(2,4,6-tribromophenyl) hexanedioate;1-O-propyl 5-O-(2,4,6-tribromophenyl) pentanedioate;bis(2-[2-(2,4,6-tribromophenoxy)acetyl]oxyethanesulfonate) is sourced from PubChem (CID 159972464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).