(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate

C14H11BrO4S — CID 25178275

IUPAC(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2Br)c(C=O)c1
InChIInChI=1S/C14H11BrO4S/c1-10-6-7-13(11(8-10)9-16)19-20(17,18)14-5-3-2-4-12(14)15/h2-9H,1H3
InChIKeyAIKHHYZGUWLZNO-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.34
Rot. Bonds4

About (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate

(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate (PubChem CID 25178275) has the molecular formula C14H11BrO4S and a molecular weight of 355.21 g/mol. Its IUPAC name is (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate
PubChem CID25178275
Molecular FormulaC14H11BrO4S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2Br)c(C=O)c1
InChIInChI=1S/C14H11BrO4S/c1-10-6-7-13(11(8-10)9-16)19-20(17,18)14-5-3-2-4-12(14)15/h2-9H,1H3
InChIKeyAIKHHYZGUWLZNO-UHFFFAOYSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.34
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-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(2-methoxy-4-prop-2-enylphenyl) 2-bromobenzenesulfonate
CID 26944326
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
CID 51358055
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
5-methyl-2-(2-phenoxyethoxy)benzaldehyde
CID 54794871
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate?
The IUPAC name of (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate (CID 25178275) is (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate.
What is the SMILES notation for (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate?
The canonical SMILES for (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccccc2Br)c(C=O)c1.
What is the InChIKey of (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate?
The InChIKey is AIKHHYZGUWLZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4S/c1-10-6-7-13(11(8-10)9-16)19-20(17,18)14-5-3-2-4-12(14)15/h2-9H,1H3.
What are the key properties of (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate?
(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate has a molecular weight of 355.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-methylphenyl) 2-bromobenzenesulfonate is sourced from PubChem (CID 25178275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).