2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride

C15H22Cl2O3S — CID 65015399

IUPAC2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCc1cc(Cl)cc(C)c1OCC(CS(=O)(=O)Cl)C(C)(C)C
InChIInChI=1S/C15H22Cl2O3S/c1-10-6-13(16)7-11(2)14(10)20-8-12(15(3,4)5)9-21(17,18)19/h6-7,12H,8-9H2,1-5H3
InChIKeyAYDQMNOORZSDLE-UHFFFAOYSA-N
MW353.31 g/mol
LogP4.57
Rot. Bonds5

About 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 65015399) has the molecular formula C15H22Cl2O3S and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
PubChem CID65015399
Molecular FormulaC15H22Cl2O3S
Molecular Weight353.31 g/mol
Exact Mass352.07
IUPAC Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCc1cc(Cl)cc(C)c1OCC(CS(=O)(=O)Cl)C(C)(C)C
InChIInChI=1S/C15H22Cl2O3S/c1-10-6-13(16)7-11(2)14(10)20-8-12(15(3,4)5)9-21(17,18)19/h6-7,12H,8-9H2,1-5H3
InChIKeyAYDQMNOORZSDLE-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012677
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
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015059
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
(2R)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine
CID 44593042
2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015193
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
(5-chloro-2,3-dimethylphenyl)methanesulfonyl chloride
CID 84707894
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride (CID 65015399) is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is Cc1cc(Cl)cc(C)c1OCC(CS(=O)(=O)Cl)C(C)(C)C.
What is the InChIKey of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The InChIKey is AYDQMNOORZSDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2O3S/c1-10-6-13(16)7-11(2)14(10)20-8-12(15(3,4)5)9-21(17,18)19/h6-7,12H,8-9H2,1-5H3.
What are the key properties of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride?
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 353.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65015399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).