3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde

C12H15ClO5S — CID 43807823

IUPAC3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
SMILESCCS(=O)(=O)CCOc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C12H15ClO5S/c1-3-19(15,16)5-4-18-12-10(13)6-9(8-14)7-11(12)17-2/h6-8H,3-5H2,1-2H3
InChIKeyCCGWYUUHKNDAKR-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.97
Rot. Bonds7

About 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde

3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde (PubChem CID 43807823) has the molecular formula C12H15ClO5S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
PubChem CID43807823
Molecular FormulaC12H15ClO5S
Molecular Weight306.77 g/mol
Exact Mass306.03
IUPAC Name3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
SMILESCCS(=O)(=O)CCOc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C12H15ClO5S/c1-3-19(15,16)5-4-18-12-10(13)6-9(8-14)7-11(12)17-2/h6-8H,3-5H2,1-2H3
InChIKeyCCGWYUUHKNDAKR-UHFFFAOYSA-N
XLogP1.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.97
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

4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824
3-chloro-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-methoxybenzaldehyde
CID 28897739
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-methylpropanamide
CID 62326853
3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20992812
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde?
The IUPAC name of 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde (CID 43807823) is 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde is CCS(=O)(=O)CCOc1c(Cl)cc(C=O)cc1OC.
What is the InChIKey of 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde?
The InChIKey is CCGWYUUHKNDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5S/c1-3-19(15,16)5-4-18-12-10(13)6-9(8-14)7-11(12)17-2/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde?
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde has a molecular weight of 306.77 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 43807823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).