3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

C13H19ClO3S — CID 64999349

IUPAC3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCc1cc(C)cc(OCC(C)(C)CS(=O)(=O)Cl)c1
InChIInChI=1S/C13H19ClO3S/c1-10-5-11(2)7-12(6-10)17-8-13(3,4)9-18(14,15)16/h5-7H,8-9H2,1-4H3
InChIKeyKSSFQLNIXVBXNZ-UHFFFAOYSA-N
MW290.81 g/mol
LogP3.28
Rot. Bonds5

About 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 64999349) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID64999349
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCc1cc(C)cc(OCC(C)(C)CS(=O)(=O)Cl)c1
InChIInChI=1S/C13H19ClO3S/c1-10-5-11(2)7-12(6-10)17-8-13(3,4)9-18(14,15)16/h5-7H,8-9H2,1-4H3
InChIKeyKSSFQLNIXVBXNZ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
CID 64999649
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999806
3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 83233942
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride
CID 64999252
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
1-methoxy-3,5-dimethylbenzene;sulfuryl dichloride
CID 87072267
1-(2,2-dimethylpropoxy)-3-ethoxy-5-methylbenzene
CID 170603030
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65004130
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184
2-ethyl-2-[(4-ethylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65003476

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (CID 64999349) is 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is Cc1cc(C)cc(OCC(C)(C)CS(=O)(=O)Cl)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is KSSFQLNIXVBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-10-5-11(2)7-12(6-10)17-8-13(3,4)9-18(14,15)16/h5-7H,8-9H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 290.81 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 64999349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).