4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride

C15H12BrClO3S — CID 66417913

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCC2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C15H12BrClO3S/c16-14-8-12(21(17,18)19)5-6-15(14)20-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2
InChIKeyRDHBNDRUYONUKT-UHFFFAOYSA-N
MW387.68 g/mol
LogP4.10
Rot. Bonds4

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride (PubChem CID 66417913) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride
PubChem CID66417913
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCC2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C15H12BrClO3S/c16-14-8-12(21(17,18)19)5-6-15(14)20-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2
InChIKeyRDHBNDRUYONUKT-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
CID 66397004
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine
CID 66418487
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
CID 83145829
7-[(4-bromo-3-fluorophenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419906
3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910326
[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol
CID 66419727
[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 63771057

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride (CID 66417913) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OCC2Cc3ccccc32)c(Br)c1.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride?
The InChIKey is RDHBNDRUYONUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c16-14-8-12(21(17,18)19)5-6-15(14)20-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride has a molecular weight of 387.68 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride is sourced from PubChem (CID 66417913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).