[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride

C14H18Cl2O4S — CID 65004623

IUPAC[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
SMILESCc1ccc(Cl)c(OCC2(CS(=O)(=O)Cl)CCOCC2)c1
InChIInChI=1S/C14H18Cl2O4S/c1-11-2-3-12(15)13(8-11)20-9-14(10-21(16,17)18)4-6-19-7-5-14/h2-3,8H,4-7,9-10H2,1H3
InChIKeyBRCBMMMWSLPIDA-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.39
Rot. Bonds5

About [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride

[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride (PubChem CID 65004623) has the molecular formula C14H18Cl2O4S and a molecular weight of 353.27 g/mol. Its IUPAC name is [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
PubChem CID65004623
Molecular FormulaC14H18Cl2O4S
Molecular Weight353.27 g/mol
Exact Mass352.03
IUPAC Name[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
SMILESCc1ccc(Cl)c(OCC2(CS(=O)(=O)Cl)CCOCC2)c1
InChIInChI=1S/C14H18Cl2O4S/c1-11-2-3-12(15)13(8-11)20-9-14(10-21(16,17)18)4-6-19-7-5-14/h2-3,8H,4-7,9-10H2,1H3
InChIKeyBRCBMMMWSLPIDA-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004721
[1-[(2-chloro-5-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002656
[4-[(2,3-dichlorophenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004571
[1-[(2,4-dimethylphenoxy)methyl]cyclohexyl]methanesulfonyl chloride
CID 65006888
[4-[(2-fluoro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006250
[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004262
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006047
[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006045
[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006488
[1-[(3,4-dichlorophenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 65002646
[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride
CID 65009941

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
The IUPAC name of [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride (CID 65004623) is [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride.
What is the SMILES notation for [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
The canonical SMILES for [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride is Cc1ccc(Cl)c(OCC2(CS(=O)(=O)Cl)CCOCC2)c1.
What is the InChIKey of [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
The InChIKey is BRCBMMMWSLPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O4S/c1-11-2-3-12(15)13(8-11)20-9-14(10-21(16,17)18)4-6-19-7-5-14/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride has a molecular weight of 353.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride is sourced from PubChem (CID 65004623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).