2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride

C13H18ClFO3S — CID 65015202

IUPAC2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(C)C(COc1ccc(F)cc1)CS(=O)(=O)Cl
InChIInChI=1S/C13H18ClFO3S/c1-13(2,3)10(9-19(14,16)17)8-18-12-6-4-11(15)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyGGDXZHMGLBFQJS-UHFFFAOYSA-N
MW308.80 g/mol
LogP3.44
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride

2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 65015202) has the molecular formula C13H18ClFO3S and a molecular weight of 308.80 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
PubChem CID65015202
Molecular FormulaC13H18ClFO3S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC Name2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(C)C(COc1ccc(F)cc1)CS(=O)(=O)Cl
InChIInChI=1S/C13H18ClFO3S/c1-13(2,3)10(9-19(14,16)17)8-18-12-6-4-11(15)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyGGDXZHMGLBFQJS-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015545
2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 82726566
3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015059
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015399
2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015281
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574
(2R)-1-(4-fluorophenoxy)-3-methylbutan-2-amine
CID 96818001
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (CID 65015202) is 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is CC(C)(C)C(COc1ccc(F)cc1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The InChIKey is GGDXZHMGLBFQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO3S/c1-13(2,3)10(9-19(14,16)17)8-18-12-6-4-11(15)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 308.80 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65015202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).