3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane

C13H12BrClO2S — CID 17383272

IUPAC3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane
SMILESO=S(=O)(c1ccc(Cl)cc1)C1C2CC3C(C2Br)C31
InChIInChI=1S/C13H12BrClO2S/c14-12-9-5-8-10(12)11(8)13(9)18(16,17)7-3-1-6(15)2-4-7/h1-4,8-13H,5H2
InChIKeyYMDKYVIZIDDYNG-UHFFFAOYSA-N
MW347.66 g/mol
LogP3.14
Rot. Bonds2

About 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane

3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane (PubChem CID 17383272) has the molecular formula C13H12BrClO2S and a molecular weight of 347.66 g/mol. Its IUPAC name is 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane.

Molecular Properties

Compound Name3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane
PubChem CID17383272
Molecular FormulaC13H12BrClO2S
Molecular Weight347.66 g/mol
Exact Mass345.94
IUPAC Name3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane
SMILESO=S(=O)(c1ccc(Cl)cc1)C1C2CC3C(C2Br)C31
InChIInChI=1S/C13H12BrClO2S/c14-12-9-5-8-10(12)11(8)13(9)18(16,17)7-3-1-6(15)2-4-7/h1-4,8-13H,5H2
InChIKeyYMDKYVIZIDDYNG-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane 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

2-(4-chlorophenyl)sulfonyloxirane
CID 73347392
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropan-1-amine
CID 102570777
2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbaldehyde
CID 102569752
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124745592
(4-chlorophenyl)sulfonyl-methylazanide
CID 101403328
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570871
3-(4-chlorophenyl)sulfonylcyclohexan-1-ol
CID 106584902
4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
CID 87288005
1-(4-chlorophenyl)sulfonyl-4,7-difluoro-3-methyl-2,3-dihydro-1H-indene
CID 24875987
1-(2-bromoethylsulfonyl)-4-chlorobenzene
CID 18526465
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane?
The IUPAC name of 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane (CID 17383272) is 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane.
What is the SMILES notation for 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane?
The canonical SMILES for 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane is O=S(=O)(c1ccc(Cl)cc1)C1C2CC3C(C2Br)C31.
What is the InChIKey of 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane?
The InChIKey is YMDKYVIZIDDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2S/c14-12-9-5-8-10(12)11(8)13(9)18(16,17)7-3-1-6(15)2-4-7/h1-4,8-13H,5H2.
What are the key properties of 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane?
3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane has a molecular weight of 347.66 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chlorophenyl)sulfonyltricyclo[2.2.1.02,6]heptane is sourced from PubChem (CID 17383272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).