3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride

C11H12BrClO3S — CID 82909746

IUPAC3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride
SMILESC=C(CC)COc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C11H12BrClO3S/c1-3-8(2)7-16-11-5-4-9(6-10(11)12)17(13,14)15/h4-6H,2-3,7H2,1H3
InChIKeyIAFFGJWIJKOWFF-UHFFFAOYSA-N
MW339.64 g/mol
LogP3.72
Rot. Bonds5

About 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride

3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride (PubChem CID 82909746) has the molecular formula C11H12BrClO3S and a molecular weight of 339.64 g/mol. Its IUPAC name is 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride
PubChem CID82909746
Molecular FormulaC11H12BrClO3S
Molecular Weight339.64 g/mol
Exact Mass337.94
IUPAC Name3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride
SMILESC=C(CC)COc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C11H12BrClO3S/c1-3-8(2)7-16-11-5-4-9(6-10(11)12)17(13,14)15/h4-6H,2-3,7H2,1H3
InChIKeyIAFFGJWIJKOWFF-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 53.72
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-bromo-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913922
2,3-dichloro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82910055
3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910326
3,5-difluoro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82921830
4-bromo-1-chloro-2-(2-methylidenebutoxy)benzene
CID 66043796
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240
2-chloro-8-(2-methylidenebutoxy)quinoline-5-sulfonyl chloride
CID 83172298
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
2-(2-bromo-4-sulfamoylphenoxy)acetic acid
CID 43164345
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-bromo-4-[1-(diethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82914083
3-bromo-4-[(5-fluoro-2-methylphenyl)methoxy]benzenesulfonyl chloride
CID 105370580

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride (CID 82909746) is 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride is C=C(CC)COc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride?
The InChIKey is IAFFGJWIJKOWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3S/c1-3-8(2)7-16-11-5-4-9(6-10(11)12)17(13,14)15/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride?
3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride has a molecular weight of 339.64 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylidenebutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82909746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).