2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane

C17H25ClO4S — CID 90395527

IUPAC2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane
SMILESCC(C)(C)c1ccc(S(C)(=O)=O)c(COCC2CCCO2)c1Cl
InChIInChI=1S/C17H25ClO4S/c1-17(2,3)14-7-8-15(23(4,19)20)13(16(14)18)11-21-10-12-6-5-9-22-12/h7-8,12H,5-6,9-11H2,1-4H3
InChIKeyDDOAAZDBHNUGHL-UHFFFAOYSA-N
MW360.90 g/mol
LogP3.74
Rot. Bonds5

About 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane

2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane (PubChem CID 90395527) has the molecular formula C17H25ClO4S and a molecular weight of 360.90 g/mol. Its IUPAC name is 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane.

Molecular Properties

Compound Name2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane
PubChem CID90395527
Molecular FormulaC17H25ClO4S
Molecular Weight360.90 g/mol
Exact Mass360.12
IUPAC Name2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane
SMILESCC(C)(C)c1ccc(S(C)(=O)=O)c(COCC2CCCO2)c1Cl
InChIInChI=1S/C17H25ClO4S/c1-17(2,3)14-7-8-15(23(4,19)20)13(16(14)18)11-21-10-12-6-5-9-22-12/h7-8,12H,5-6,9-11H2,1-4H3
InChIKeyDDOAAZDBHNUGHL-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67237279
2-chloro-6-(oxolan-2-ylmethoxymethyl)pyridine
CID 79240930
2,3-dichloro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342542
2,2-dimethyl-3-(oxolan-2-ylmethoxy)propane-1-sulfonyl chloride
CID 64999459
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
CID 68794191
[(2R)-oxolan-2-yl]methyl 4-chlorobenzenesulfonate
CID 40895496
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate;2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 87074097
5-(oxolan-2-ylmethoxymethyl)thiophene-2-carbohydrazide
CID 63574396
2-chloro-5-(oxolan-2-ylmethoxymethyl)-1,3-thiazole
CID 79764859
4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
CID 97294037
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
1-(4-tert-butylphenyl)-2-(oxolan-2-ylmethoxy)ethanamine
CID 43184181

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane?
The IUPAC name of 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane (CID 90395527) is 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane.
What is the SMILES notation for 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane?
The canonical SMILES for 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane is CC(C)(C)c1ccc(S(C)(=O)=O)c(COCC2CCCO2)c1Cl.
What is the InChIKey of 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane?
The InChIKey is DDOAAZDBHNUGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO4S/c1-17(2,3)14-7-8-15(23(4,19)20)13(16(14)18)11-21-10-12-6-5-9-22-12/h7-8,12H,5-6,9-11H2,1-4H3.
What are the key properties of 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane?
2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane has a molecular weight of 360.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-2-chloro-6-methylsulfonylphenyl)methoxymethyl]oxolane is sourced from PubChem (CID 90395527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).