2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride

C12H15Cl2FO3S — CID 116690829

IUPAC2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1cccc(Cl)c1F)CS(=O)(=O)Cl
InChIInChI=1S/C12H15Cl2FO3S/c1-2-4-9(8-19(14,16)17)7-18-11-6-3-5-10(13)12(11)15/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyNEXAGURKRLDKPX-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.84
Rot. Bonds7

About 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride

2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride (PubChem CID 116690829) has the molecular formula C12H15Cl2FO3S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
PubChem CID116690829
Molecular FormulaC12H15Cl2FO3S
Molecular Weight329.22 g/mol
Exact Mass328.01
IUPAC Name2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1cccc(Cl)c1F)CS(=O)(=O)Cl
InChIInChI=1S/C12H15Cl2FO3S/c1-2-4-9(8-19(14,16)17)7-18-11-6-3-5-10(13)12(11)15/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyNEXAGURKRLDKPX-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 107661808
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
2-[(2,3-difluorophenoxy)methyl]butane-1-sulfonamide
CID 64998716
2-[(4-fluorophenoxy)methyl]pentane-1-sulfonamide
CID 65012609
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
CID 64999162

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride?
The IUPAC name of 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride (CID 116690829) is 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride is CCCC(COc1cccc(Cl)c1F)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride?
The InChIKey is NEXAGURKRLDKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FO3S/c1-2-4-9(8-19(14,16)17)7-18-11-6-3-5-10(13)12(11)15/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride?
2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride has a molecular weight of 329.22 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride is sourced from PubChem (CID 116690829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).