dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate

C19H17BrO8S — CID 126075940

IUPACdimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccccc2)c(OC)c1)C(=O)OC
InChIInChI=1S/C19H17BrO8S/c1-25-16-11-12(9-14(18(21)26-2)19(22)27-3)10-15(20)17(16)28-29(23,24)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyLPCBYBOIXAJFEM-UHFFFAOYSA-N
MW485.31 g/mol
LogP2.95
Rot. Bonds7

About dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate

dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate (PubChem CID 126075940) has the molecular formula C19H17BrO8S and a molecular weight of 485.31 g/mol. Its IUPAC name is dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
PubChem CID126075940
Molecular FormulaC19H17BrO8S
Molecular Weight485.31 g/mol
Exact Mass483.98
IUPAC Namedimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccccc2)c(OC)c1)C(=O)OC
InChIInChI=1S/C19H17BrO8S/c1-25-16-11-12(9-14(18(21)26-2)19(22)27-3)10-15(20)17(16)28-29(23,24)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyLPCBYBOIXAJFEM-UHFFFAOYSA-N
XLogP2.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-bromo-6-methoxyphenyl] 4-nitrobenzenesulfonate
CID 2885625
(NZ)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]benzenesulfonamide
CID 110518789
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
CID 134717200
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126071501
dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 1362538
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126084835
[2-bromo-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3695029

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate (CID 126075940) is dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate is COC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccccc2)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate?
The InChIKey is LPCBYBOIXAJFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO8S/c1-25-16-11-12(9-14(18(21)26-2)19(22)27-3)10-15(20)17(16)28-29(23,24)13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate?
dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate has a molecular weight of 485.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 126075940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).