3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride

C11H12Cl2O3S — CID 82915908

IUPAC3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
SMILESCC(C)=CCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-8(2)5-6-16-11-4-3-9(7-10(11)12)17(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyXJMWMSSEWCSIOS-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.61
Rot. Bonds4

About 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride

3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride (PubChem CID 82915908) has the molecular formula C11H12Cl2O3S and a molecular weight of 295.19 g/mol. Its IUPAC name is 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
PubChem CID82915908
Molecular FormulaC11H12Cl2O3S
Molecular Weight295.19 g/mol
Exact Mass293.99
IUPAC Name3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
SMILESCC(C)=CCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-8(2)5-6-16-11-4-3-9(7-10(11)12)17(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyXJMWMSSEWCSIOS-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82918022
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
CID 82925747
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chlorobenzenesulfonyl chloride
CID 82916908
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorobenzenesulfonyl chloride
CID 82917070
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911090
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112
3-chloro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 43108388

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride (CID 82915908) is 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride is CC(C)=CCOc1ccc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The InChIKey is XJMWMSSEWCSIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3S/c1-8(2)5-6-16-11-4-3-9(7-10(11)12)17(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride has a molecular weight of 295.19 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82915908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).