4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde

C15H13BrO5S — CID 87380843

IUPAC4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C15H13BrO5S/c1-20-15-7-10(9-17)3-5-14(15)21-13-6-4-11(8-12(13)16)22(2,18)19/h3-9H,1-2H3
InChIKeyDPFVITTVUNZOGU-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.47
Rot. Bonds5

About 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde

4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde (PubChem CID 87380843) has the molecular formula C15H13BrO5S and a molecular weight of 385.24 g/mol. Its IUPAC name is 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde
PubChem CID87380843
Molecular FormulaC15H13BrO5S
Molecular Weight385.24 g/mol
Exact Mass383.97
IUPAC Name4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C15H13BrO5S/c1-20-15-7-10(9-17)3-5-14(15)21-13-6-4-11(8-12(13)16)22(2,18)19/h3-9H,1-2H3
InChIKeyDPFVITTVUNZOGU-UHFFFAOYSA-N
XLogP3.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87380939
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
1-(2-bromo-4-methylsulfonylphenoxy)-2,4-difluorobenzene
CID 118022172
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
[4-formyl-2-(4-formyl-2-methoxyphenoxy)-6-methoxyphenyl] formate
CID 162660867
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
sodium 4-formyl-2-methoxybenzenesulfonate
CID 134891952
1-(2-bromo-4-chlorophenoxy)-2,4-bis(methylsulfonyl)benzene
CID 60519600
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
sodium 5-formyl-2-methoxybenzenesulfonate
CID 3521053
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde (CID 87380843) is 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Oc1ccc(S(C)(=O)=O)cc1Br.
What is the InChIKey of 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde?
The InChIKey is DPFVITTVUNZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO5S/c1-20-15-7-10(9-17)3-5-14(15)21-13-6-4-11(8-12(13)16)22(2,18)19/h3-9H,1-2H3.
What are the key properties of 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde?
4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde has a molecular weight of 385.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 87380843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).