5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde

C14H19BrO4S — CID 106725184

IUPAC5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H19BrO4S/c1-10-7-12(15)8-11(9-16)13(10)19-5-6-20(17,18)14(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyWWWHVASEYUHRCP-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.16
Rot. Bonds5

About 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde

5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde (PubChem CID 106725184) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
PubChem CID106725184
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
SMILESCc1cc(Br)cc(C=O)c1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H19BrO4S/c1-10-7-12(15)8-11(9-16)13(10)19-5-6-20(17,18)14(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyWWWHVASEYUHRCP-UHFFFAOYSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
CID 114266287
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 112620733
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde?
The IUPAC name of 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde (CID 106725184) is 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde?
The canonical SMILES for 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde is Cc1cc(Br)cc(C=O)c1OCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde?
The InChIKey is WWWHVASEYUHRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-10-7-12(15)8-11(9-16)13(10)19-5-6-20(17,18)14(2,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde?
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde has a molecular weight of 363.27 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde is sourced from PubChem (CID 106725184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).