[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate

C17H15BrO4S — CID 91678127

IUPAC[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
SMILESCOc1cc(C=O)cc(CSC)c1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO4S/c1-21-15-8-11(9-19)7-13(10-23-2)16(15)22-17(20)12-3-5-14(18)6-4-12/h3-9H,10H2,1-2H3
InChIKeyGNDXQZVHGDEIOD-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.35
Rot. Bonds6

About [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate

[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate (PubChem CID 91678127) has the molecular formula C17H15BrO4S and a molecular weight of 395.27 g/mol. Its IUPAC name is [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
PubChem CID91678127
Molecular FormulaC17H15BrO4S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
SMILESCOc1cc(C=O)cc(CSC)c1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO4S/c1-21-15-8-11(9-19)7-13(10-23-2)16(15)22-17(20)12-3-5-14(18)6-4-12/h3-9H,10H2,1-2H3
InChIKeyGNDXQZVHGDEIOD-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
CID 91678111
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
CID 91678157
3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
CID 91678161
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
CID 4766837
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872

Frequently Asked Questions

What is the IUPAC name of [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate?
The IUPAC name of [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate (CID 91678127) is [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate?
The canonical SMILES for [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate is COc1cc(C=O)cc(CSC)c1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate?
The InChIKey is GNDXQZVHGDEIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4S/c1-21-15-8-11(9-19)7-13(10-23-2)16(15)22-17(20)12-3-5-14(18)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate?
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate has a molecular weight of 395.27 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 91678127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).