(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate

C14H10Br2O4S — CID 4770111

IUPAC(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C=O)cc1
InChIInChI=1S/C14H10Br2O4S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-8H,1H3
InChIKeyZVVTZTWUWJZCDE-UHFFFAOYSA-N
MW434.11 g/mol
LogP4.10
Rot. Bonds4

About (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate

(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate (PubChem CID 4770111) has the molecular formula C14H10Br2O4S and a molecular weight of 434.11 g/mol. Its IUPAC name is (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
PubChem CID4770111
Molecular FormulaC14H10Br2O4S
Molecular Weight434.11 g/mol
Exact Mass431.87
IUPAC Name(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C=O)cc1
InChIInChI=1S/C14H10Br2O4S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-8H,1H3
InChIKeyZVVTZTWUWJZCDE-UHFFFAOYSA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
CID 46850683
[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126216804
[2,4-dibromo-6-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126050176
[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
[2,4-dibromo-6-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126054073
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate (CID 4770111) is (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C=O)cc1.
What is the InChIKey of (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate?
The InChIKey is ZVVTZTWUWJZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O4S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-8H,1H3.
What are the key properties of (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate?
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate has a molecular weight of 434.11 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4770111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).