[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride

C15H21ClO4S — CID 65004262

IUPAC[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
SMILESCc1cccc(C)c1OCC1(CS(=O)(=O)Cl)CCOCC1
InChIInChI=1S/C15H21ClO4S/c1-12-4-3-5-13(2)14(12)20-10-15(11-21(16,17)18)6-8-19-9-7-15/h3-5H,6-11H2,1-2H3
InChIKeyHQRFFXBKWDMHMT-UHFFFAOYSA-N
MW332.85 g/mol
LogP3.05
Rot. Bonds5

About [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride

[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride (PubChem CID 65004262) has the molecular formula C15H21ClO4S and a molecular weight of 332.85 g/mol. Its IUPAC name is [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
PubChem CID65004262
Molecular FormulaC15H21ClO4S
Molecular Weight332.85 g/mol
Exact Mass332.08
IUPAC Name[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
SMILESCc1cccc(C)c1OCC1(CS(=O)(=O)Cl)CCOCC1
InChIInChI=1S/C15H21ClO4S/c1-12-4-3-5-13(2)14(12)20-10-15(11-21(16,17)18)6-8-19-9-7-15/h3-5H,6-11H2,1-2H3
InChIKeyHQRFFXBKWDMHMT-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
The IUPAC name of [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride (CID 65004262) is [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride.
What is the SMILES notation for [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
The canonical SMILES for [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride is Cc1cccc(C)c1OCC1(CS(=O)(=O)Cl)CCOCC1.
What is the InChIKey of [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
The InChIKey is HQRFFXBKWDMHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4S/c1-12-4-3-5-13(2)14(12)20-10-15(11-21(16,17)18)6-8-19-9-7-15/h3-5H,6-11H2,1-2H3.
What are the key properties of [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride?
[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride has a molecular weight of 332.85 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride is sourced from PubChem (CID 65004262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).