2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride

C13H18Cl2O3S — CID 65013058

IUPAC2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1ccc(C)cc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C13H18Cl2O3S/c1-3-4-11(9-19(15,16)17)8-18-13-6-5-10(2)7-12(13)14/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyHDAJXUWCVIFBAB-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.01
Rot. Bonds7

About 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride

2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride (PubChem CID 65013058) has the molecular formula C13H18Cl2O3S and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
PubChem CID65013058
Molecular FormulaC13H18Cl2O3S
Molecular Weight325.26 g/mol
Exact Mass324.04
IUPAC Name2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1ccc(C)cc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C13H18Cl2O3S/c1-3-4-11(9-19(15,16)17)8-18-13-6-5-10(2)7-12(13)14/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyHDAJXUWCVIFBAB-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
2-[(2-bromo-4-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013154
2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012663
2-[(2-methoxy-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012969
2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 116690829
2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 107661808
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
CID 65011222
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
CID 64999201
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
The IUPAC name of 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride (CID 65013058) is 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride is CCCC(COc1ccc(C)cc1Cl)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
The InChIKey is HDAJXUWCVIFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O3S/c1-3-4-11(9-19(15,16)17)8-18-13-6-5-10(2)7-12(13)14/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride has a molecular weight of 325.26 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride is sourced from PubChem (CID 65013058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).