1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene

C13H18Cl2O3S — CID 106726569

IUPAC1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(CCl)cc1Cl
InChIInChI=1S/C13H18Cl2O3S/c1-13(2,3)19(16,17)7-6-18-12-5-4-10(9-14)8-11(12)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXZKJGKRWTHZRQW-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.67
Rot. Bonds5

About 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene

1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene (PubChem CID 106726569) has the molecular formula C13H18Cl2O3S and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
PubChem CID106726569
Molecular FormulaC13H18Cl2O3S
Molecular Weight325.26 g/mol
Exact Mass324.04
IUPAC Name1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
SMILESCC(C)(C)S(=O)(=O)CCOc1ccc(CCl)cc1Cl
InChIInChI=1S/C13H18Cl2O3S/c1-13(2,3)19(16,17)7-6-18-12-5-4-10(9-14)8-11(12)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXZKJGKRWTHZRQW-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
CID 106726844
(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
CID 106726351
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
[4-(2-tert-butylsulfonylethoxy)-3-ethoxyphenyl]methanamine
CID 106721561
[4-(2-tert-butylsulfonylethoxy)-3-fluorophenyl]methanol
CID 107690715
[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
CID 65098173
1-[4-(2-tert-butylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 106722034
[2-chloro-4-(chloromethyl)phenyl] N,N-dimethylsulfamate
CID 21044470
2-chloro-4-(chloromethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63535207
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106721991
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene?
The IUPAC name of 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene (CID 106726569) is 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene.
What is the SMILES notation for 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene?
The canonical SMILES for 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene is CC(C)(C)S(=O)(=O)CCOc1ccc(CCl)cc1Cl.
What is the InChIKey of 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene?
The InChIKey is XZKJGKRWTHZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O3S/c1-13(2,3)19(16,17)7-6-18-12-5-4-10(9-14)8-11(12)15/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene?
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene has a molecular weight of 325.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene is sourced from PubChem (CID 106726569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).