[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride

C16H23ClO3S — CID 65009941

IUPAC[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride
SMILESCc1cccc(OCC2(CS(=O)(=O)Cl)CCCCCC2)c1
InChIInChI=1S/C16H23ClO3S/c1-14-7-6-8-15(11-14)20-12-16(13-21(17,18)19)9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12-13H2,1H3
InChIKeyATHSLCAMUUIWNG-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.28
Rot. Bonds5

About [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride

[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride (PubChem CID 65009941) has the molecular formula C16H23ClO3S and a molecular weight of 330.88 g/mol. Its IUPAC name is [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride
PubChem CID65009941
Molecular FormulaC16H23ClO3S
Molecular Weight330.88 g/mol
Exact Mass330.11
IUPAC Name[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride
SMILESCc1cccc(OCC2(CS(=O)(=O)Cl)CCCCCC2)c1
InChIInChI=1S/C16H23ClO3S/c1-14-7-6-8-15(11-14)20-12-16(13-21(17,18)19)9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12-13H2,1H3
InChIKeyATHSLCAMUUIWNG-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-fluorophenoxy)methyl]cycloheptyl]methanesulfonyl chloride
CID 65010038
[1-[(2,4-dimethylphenoxy)methyl]cyclohexyl]methanesulfonyl chloride
CID 65006888
[1-[(3,4-dichlorophenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 65002646
[1-[(4-methoxyphenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 65002637
[1-[(3-chlorophenoxy)methyl]cycloheptyl]methanesulfonamide
CID 65010191
[1-[(4-fluorophenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 65001575
[1-(2-phenoxyethoxymethyl)cyclopentyl]methanesulfonyl chloride
CID 65003231
[1-[(5-bromo-2-methylphenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 107286836
[1-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65003158
3-ethyl-3-[(3-methylphenoxy)methyl]oxetane
CID 70976864
[1-(phenoxymethyl)cyclohexyl]methanesulfonamide
CID 65006602
1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene
CID 65002554

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride?
The IUPAC name of [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride (CID 65009941) is [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride.
What is the SMILES notation for [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride?
The canonical SMILES for [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride is Cc1cccc(OCC2(CS(=O)(=O)Cl)CCCCCC2)c1.
What is the InChIKey of [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride?
The InChIKey is ATHSLCAMUUIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3S/c1-14-7-6-8-15(11-14)20-12-16(13-21(17,18)19)9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12-13H2,1H3.
What are the key properties of [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride?
[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride has a molecular weight of 330.88 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride is sourced from PubChem (CID 65009941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).