2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride

C13H18ClFO3S — CID 107661808

IUPAC2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1cccc(C)c1F)CS(=O)(=O)Cl
InChIInChI=1S/C13H18ClFO3S/c1-3-5-11(9-19(14,16)17)8-18-12-7-4-6-10(2)13(12)15/h4,6-7,11H,3,5,8-9H2,1-2H3
InChIKeyOBPTZSVXFSLTGP-UHFFFAOYSA-N
MW308.80 g/mol
LogP3.50
Rot. Bonds7

About 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride

2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride (PubChem CID 107661808) has the molecular formula C13H18ClFO3S and a molecular weight of 308.80 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
PubChem CID107661808
Molecular FormulaC13H18ClFO3S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC Name2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1cccc(C)c1F)CS(=O)(=O)Cl
InChIInChI=1S/C13H18ClFO3S/c1-3-5-11(9-19(14,16)17)8-18-12-7-4-6-10(2)13(12)15/h4,6-7,11H,3,5,8-9H2,1-2H3
InChIKeyOBPTZSVXFSLTGP-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 116690829
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
2-[(2-bromo-4-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013154
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
1-(2-fluoro-3-methylphenoxy)-N-propylpentan-2-amine
CID 107656960
1-(2,2-difluoroethoxy)-2-fluoro-3-methylbenzene
CID 104853711
2-[(2,3-difluorophenoxy)methyl]butane-1-sulfonamide
CID 64998716
2-[(4-fluorophenoxy)methyl]pentane-1-sulfonamide
CID 65012609

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
The IUPAC name of 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride (CID 107661808) is 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride is CCCC(COc1cccc(C)c1F)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
The InChIKey is OBPTZSVXFSLTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO3S/c1-3-5-11(9-19(14,16)17)8-18-12-7-4-6-10(2)13(12)15/h4,6-7,11H,3,5,8-9H2,1-2H3.
What are the key properties of 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride?
2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride has a molecular weight of 308.80 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride is sourced from PubChem (CID 107661808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).