2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde

C15H22O5S — CID 65092966

IUPAC2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCCCS(=O)(=O)CC)c1
InChIInChI=1S/C15H22O5S/c1-3-8-19-14-7-6-13(12-16)15(11-14)20-9-5-10-21(17,18)4-2/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyPWBLDYYGSZWTNF-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.49
Rot. Bonds10

About 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde

2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde (PubChem CID 65092966) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
PubChem CID65092966
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCCCS(=O)(=O)CC)c1
InChIInChI=1S/C15H22O5S/c1-3-8-19-14-7-6-13(12-16)15(11-14)20-9-5-10-21(17,18)4-2/h6-7,11-12H,3-5,8-10H2,1-2H3
InChIKeyPWBLDYYGSZWTNF-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616036
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
CID 114493979
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623386
2-(cyclobutylmethoxy)-4-propoxybenzaldehyde
CID 65459200
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
2-(2-formyl-5-propoxyphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 43388394
2-(2-imidazol-1-ylethoxy)-4-propoxybenzaldehyde
CID 43471263
2-butoxy-4-methylbenzaldehyde
CID 162455333

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde?
The IUPAC name of 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde (CID 65092966) is 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde.
What is the SMILES notation for 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde?
The canonical SMILES for 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OCCCS(=O)(=O)CC)c1.
What is the InChIKey of 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde?
The InChIKey is PWBLDYYGSZWTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-8-19-14-7-6-13(12-16)15(11-14)20-9-5-10-21(17,18)4-2/h6-7,11-12H,3-5,8-10H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde?
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde has a molecular weight of 314.40 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde is sourced from PubChem (CID 65092966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).