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

C13H17Cl2FO3S — CID 82726566

IUPAC2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(C)C(COc1ccc(Cl)c(F)c1)CS(=O)(=O)Cl
InChIInChI=1S/C13H17Cl2FO3S/c1-13(2,3)9(8-20(15,17)18)7-19-10-4-5-11(14)12(16)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyRRBOAXOWPVZRRA-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.09
Rot. Bonds5

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

2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 82726566) has the molecular formula C13H17Cl2FO3S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
PubChem CID82726566
Molecular FormulaC13H17Cl2FO3S
Molecular Weight343.25 g/mol
Exact Mass342.03
IUPAC Name2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(C)C(COc1ccc(Cl)c(F)c1)CS(=O)(=O)Cl
InChIInChI=1S/C13H17Cl2FO3S/c1-13(2,3)9(8-20(15,17)18)7-19-10-4-5-11(14)12(16)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyRRBOAXOWPVZRRA-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015545
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015399
1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
CID 65203647
3-(4-chloro-3-fluorophenoxy)-2-methylpropan-1-ol
CID 115871138
1-(4-chloro-3-fluorophenoxy)-3-ethoxypropan-2-ol
CID 167967220
3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
1-chloro-2-fluoro-4-(iodosylmethoxy)benzene
CID 155717110
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (CID 82726566) is 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is CC(C)(C)C(COc1ccc(Cl)c(F)c1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The InChIKey is RRBOAXOWPVZRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FO3S/c1-13(2,3)9(8-20(15,17)18)7-19-10-4-5-11(14)12(16)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 343.25 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 82726566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).