1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene

C13H9BrClFO2S — CID 171396173

IUPAC1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene
SMILESO=S(=O)(Cc1cc(F)cc(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H9BrClFO2S/c14-10-4-9(5-12(16)6-10)8-19(17,18)13-3-1-2-11(15)7-13/h1-7H,8H2
InChIKeyXWSHBHJVDNXZDF-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.22
Rot. Bonds3

About 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene

1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene (PubChem CID 171396173) has the molecular formula C13H9BrClFO2S and a molecular weight of 363.64 g/mol. Its IUPAC name is 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene
PubChem CID171396173
Molecular FormulaC13H9BrClFO2S
Molecular Weight363.64 g/mol
Exact Mass361.92
IUPAC Name1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene
SMILESO=S(=O)(Cc1cc(F)cc(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H9BrClFO2S/c14-10-4-9(5-12(16)6-10)8-19(17,18)13-3-1-2-11(15)7-13/h1-7H,8H2
InChIKeyXWSHBHJVDNXZDF-UHFFFAOYSA-N
XLogP4.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene (CID 171396173) is 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene is O=S(=O)(Cc1cc(F)cc(Br)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene?
The InChIKey is XWSHBHJVDNXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFO2S/c14-10-4-9(5-12(16)6-10)8-19(17,18)13-3-1-2-11(15)7-13/h1-7H,8H2.
What are the key properties of 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene?
1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene has a molecular weight of 363.64 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-chlorophenyl)sulfonylmethyl]-5-fluorobenzene is sourced from PubChem (CID 171396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).