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

C12H17ClO3S — CID 78986414

IUPAC5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
SMILESCCC(C)COc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO3S/c1-4-9(2)8-16-11-6-5-10(3)7-12(11)17(13,14)15/h5-7,9H,4,8H2,1-3H3
InChIKeyOSCWCKNRPZKTRJ-UHFFFAOYSA-N
MW276.78 g/mol
LogP3.35
Rot. Bonds5

About 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride

5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride (PubChem CID 78986414) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
PubChem CID78986414
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
SMILESCCC(C)COc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO3S/c1-4-9(2)8-16-11-6-5-10(3)7-12(11)17(13,14)15/h5-7,9H,4,8H2,1-3H3
InChIKeyOSCWCKNRPZKTRJ-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-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
CID 61483543
2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624
[5-methyl-2-(2-methylbutoxy)phenyl]methanol
CID 63325195
(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
N-methyl-1-[5-methyl-2-(2-methylbutoxy)phenyl]ethanamine
CID 62103815
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride (CID 78986414) is 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride is CCC(C)COc1ccc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride?
The InChIKey is OSCWCKNRPZKTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-4-9(2)8-16-11-6-5-10(3)7-12(11)17(13,14)15/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride?
5-methyl-2-(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 5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 78986414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).