4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene

C12H17ClO3S — CID 122676963

IUPAC4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene
SMILESCC(C)(C)OCc1ccc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C12H17ClO3S/c1-12(2,3)16-8-9-5-6-10(13)7-11(9)17(4,14)15/h5-7H,8H2,1-4H3
InChIKeySTJSPUQKVBXKSE-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene

4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene (PubChem CID 122676963) has the molecular formula C12H17ClO3S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene
PubChem CID122676963
Molecular FormulaC12H17ClO3S
Molecular Weight276.79 g/mol
Exact Mass276.06
IUPAC Name4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene
SMILESCC(C)(C)OCc1ccc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C12H17ClO3S/c1-12(2,3)16-8-9-5-6-10(13)7-11(9)17(4,14)15/h5-7H,8H2,1-4H3
InChIKeySTJSPUQKVBXKSE-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-[(3-chlorophenyl)methyl]-2-methylsulfonylbenzene
CID 174908025
4-chloro-2-methylsulfonylphenol
CID 130032505
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105135666
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
(2,4-dichlorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424590
2-bromo-4-chloro-1-methylsulfonylbenzene
CID 75487839
4-tert-butyl-1,2-bis[(2-methylpropan-2-yl)oxymethyl]benzene
CID 141200512
[3-chloro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 102663509
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide
CID 134541612
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105132898

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene?
The IUPAC name of 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene (CID 122676963) is 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene.
What is the SMILES notation for 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene?
The canonical SMILES for 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene is CC(C)(C)OCc1ccc(Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene?
The InChIKey is STJSPUQKVBXKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-12(2,3)16-8-9-5-6-10(13)7-11(9)17(4,14)15/h5-7H,8H2,1-4H3.
What are the key properties of 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene?
4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene has a molecular weight of 276.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene is sourced from PubChem (CID 122676963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).