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'}

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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).