3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride

C12H17ClO3S — CID 82915232

IUPAC3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
SMILESCc1cc(C)c(OCC(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H17ClO3S/c1-8(2)7-16-12-10(4)5-9(3)6-11(12)17(13,14)15/h5-6,8H,7H2,1-4H3
InChIKeyCEYUXSLVUUUUSS-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.27
Rot. Bonds4

About 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride

3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride (PubChem CID 82915232) has the molecular formula C12H17ClO3S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
PubChem CID82915232
Molecular FormulaC12H17ClO3S
Molecular Weight276.79 g/mol
Exact Mass276.06
IUPAC Name3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
SMILESCc1cc(C)c(OCC(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H17ClO3S/c1-8(2)7-16-12-10(4)5-9(3)6-11(12)17(13,14)15/h5-6,8H,7H2,1-4H3
InChIKeyCEYUXSLVUUUUSS-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157191
3,5-difluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915058
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911938
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911939
3,5-dimethyl-2-(2-methylpropoxy)aniline
CID 54853227
2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911960
2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 104796598
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonamide
CID 83158027
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237
1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
CID 83942283
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride (CID 82915232) is 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride is Cc1cc(C)c(OCC(C)C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride?
The InChIKey is CEYUXSLVUUUUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-8(2)7-16-12-10(4)5-9(3)6-11(12)17(13,14)15/h5-6,8H,7H2,1-4H3.
What are the key properties of 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride?
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride has a molecular weight of 276.79 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82915232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).