2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde

C16H16O5S — CID 102531525

IUPAC2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(CS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C16H16O5S/c1-20-15-8-12(10-17)13(9-16(15)21-2)11-22(18,19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyXXLDTTUKHVYMTC-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.49
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde

2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde (PubChem CID 102531525) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
PubChem CID102531525
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(CS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C16H16O5S/c1-20-15-8-12(10-17)13(9-16(15)21-2)11-22(18,19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyXXLDTTUKHVYMTC-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.49
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

2-(benzenesulfonylmethyl)-4-methoxybenzaldehyde
CID 10935159
2-(benzenesulfonylmethyl)-4-bromobenzaldehyde
CID 132567098
4,5-dimethoxy-2-(2-phenylpropyl)benzaldehyde
CID 87725227
4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
CID 134869051
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
CID 141296183
4-[[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]aniline
CID 162078157
5-[(Z)-2-[2-[(4-chlorophenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 158675985
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159313001
3-(benzenesulfonylmethyl)-7-methoxy-1H-indole
CID 146164758

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde (CID 102531525) is 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)c(CS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is XXLDTTUKHVYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-20-15-8-12(10-17)13(9-16(15)21-2)11-22(18,19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde?
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 320.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 102531525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).