5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene

C12H16Cl2O4S — CID 104666222

IUPAC5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
SMILESCCS(=O)(=O)CCOc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C12H16Cl2O4S/c1-3-19(15,16)5-4-18-12-9(8-13)6-10(14)7-11(12)17-2/h6-7H,3-5,8H2,1-2H3
InChIKeyORINQFQHSPZADY-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.90
Rot. Bonds7

About 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene

5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene (PubChem CID 104666222) has the molecular formula C12H16Cl2O4S and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
PubChem CID104666222
Molecular FormulaC12H16Cl2O4S
Molecular Weight327.23 g/mol
Exact Mass326.01
IUPAC Name5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
SMILESCCS(=O)(=O)CCOc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C12H16Cl2O4S/c1-3-19(15,16)5-4-18-12-9(8-13)6-10(14)7-11(12)17-2/h6-7H,3-5,8H2,1-2H3
InChIKeyORINQFQHSPZADY-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
CID 104666435
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454056
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
N-[[5-chloro-3-methoxy-2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 104664947
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene (CID 104666222) is 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene is CCS(=O)(=O)CCOc1c(CCl)cc(Cl)cc1OC.
What is the InChIKey of 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene?
The InChIKey is ORINQFQHSPZADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O4S/c1-3-19(15,16)5-4-18-12-9(8-13)6-10(14)7-11(12)17-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene?
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene has a molecular weight of 327.23 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene is sourced from PubChem (CID 104666222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).