3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde

C12H14Cl2O4S — CID 106725141

IUPAC3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
SMILESCC(C)S(=O)(=O)CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H14Cl2O4S/c1-8(2)19(16,17)4-3-18-12-9(7-15)5-10(13)6-11(12)14/h5-8H,3-4H2,1-2H3
InChIKeyZTUXHGMAODESIB-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.01
Rot. Bonds6

About 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde

3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde (PubChem CID 106725141) has the molecular formula C12H14Cl2O4S and a molecular weight of 325.21 g/mol. Its IUPAC name is 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
PubChem CID106725141
Molecular FormulaC12H14Cl2O4S
Molecular Weight325.21 g/mol
Exact Mass324.00
IUPAC Name3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
SMILESCC(C)S(=O)(=O)CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H14Cl2O4S/c1-8(2)19(16,17)4-3-18-12-9(7-15)5-10(13)6-11(12)14/h5-8H,3-4H2,1-2H3
InChIKeyZTUXHGMAODESIB-UHFFFAOYSA-N
XLogP3.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.01
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

3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
3-(2,4-dichloro-6-formylphenoxy)-N-propan-2-ylpropanamide
CID 55098579
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355476
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
3,5-dichloro-2-(2-phenylethoxy)benzaldehyde
CID 18353665
3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde
CID 106990833
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde
CID 66153254
2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
CID 129323176
[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 107738877
4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde?
The IUPAC name of 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde (CID 106725141) is 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde is CC(C)S(=O)(=O)CCOc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde?
The InChIKey is ZTUXHGMAODESIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4S/c1-8(2)19(16,17)4-3-18-12-9(7-15)5-10(13)6-11(12)14/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde?
3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde has a molecular weight of 325.21 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde is sourced from PubChem (CID 106725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).