2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride

C12H17ClO3S — CID 82911652

IUPAC2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
SMILESCCC(C)COc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C12H17ClO3S/c1-4-9(2)8-16-11-5-6-12(10(3)7-11)17(13,14)15/h5-7,9H,4,8H2,1-3H3
InChIKeyINQUQAOSUMFAKC-UHFFFAOYSA-N
MW276.78 g/mol
LogP3.35
Rot. Bonds5

About 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride

2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride (PubChem CID 82911652) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
PubChem CID82911652
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
SMILESCCC(C)COc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C12H17ClO3S/c1-4-9(2)8-16-11-5-6-12(10(3)7-11)17(13,14)15/h5-7,9H,4,8H2,1-3H3
InChIKeyINQUQAOSUMFAKC-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722837
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414
4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
CID 81106046
4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
CID 82915922
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
2-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64554785
2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
CID 43436473
3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
CID 83134690
2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326282
4-[(2-chlorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 60725527
4-[(3-chloro-2-fluorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 102855855
4-[(5-chloro-2-fluorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 103046517

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride (CID 82911652) is 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride is CCC(C)COc1ccc(S(=O)(=O)Cl)c(C)c1.
What is the InChIKey of 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride?
The InChIKey is INQUQAOSUMFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-4-9(2)8-16-11-5-6-12(10(3)7-11)17(13,14)15/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride?
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride has a molecular weight of 276.78 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82911652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).