2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde

C17H18O4S — CID 89234934

IUPAC2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde
SMILESCCOc1cc(CC=O)cc(S(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C17H18O4S/c1-3-21-15-10-14(7-8-18)11-17(12-15)22(19,20)16-6-4-5-13(2)9-16/h4-6,8-12H,3,7H2,1-2H3
InChIKeyIMLRCHLWTKGFFB-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.97
Rot. Bonds6

About 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde

2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde (PubChem CID 89234934) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde
PubChem CID89234934
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde
SMILESCCOc1cc(CC=O)cc(S(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C17H18O4S/c1-3-21-15-10-14(7-8-18)11-17(12-15)22(19,20)16-6-4-5-13(2)9-16/h4-6,8-12H,3,7H2,1-2H3
InChIKeyIMLRCHLWTKGFFB-UHFFFAOYSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.97
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

1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158013343
N-[(3-ethoxyphenyl)methyl]-1-(3-methylphenyl)methanesulfonamide
CID 92672631
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
CID 59820503
3-(3-methylphenyl)sulfonylphenol
CID 134285490
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide
CID 56824122
1-[3-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene;1-[4-(3,5-dimethylphenyl)sulfonylphenyl]sulfonyl-3,5-dimethylbenzene
CID 162084371
4-(3-methylphenyl)sulfonylphenol
CID 19739466
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde?
The IUPAC name of 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde (CID 89234934) is 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde.
What is the SMILES notation for 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde?
The canonical SMILES for 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde is CCOc1cc(CC=O)cc(S(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde?
The InChIKey is IMLRCHLWTKGFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-21-15-10-14(7-8-18)11-17(12-15)22(19,20)16-6-4-5-13(2)9-16/h4-6,8-12H,3,7H2,1-2H3.
What are the key properties of 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde?
2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde has a molecular weight of 318.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-(3-methylphenyl)sulfonylphenyl]acetaldehyde is sourced from PubChem (CID 89234934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).