2-bromo-1,3-dichloro-5-methylsulfonylbenzene

C7H5BrCl2O2S — CID 53416560

IUPAC2-bromo-1,3-dichloro-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)c(Br)c(Cl)c1
InChIInChI=1S/C7H5BrCl2O2S/c1-13(11,12)4-2-5(9)7(8)6(10)3-4/h2-3H,1H3
InChIKeyHNBGVBYFILFHIJ-UHFFFAOYSA-N
MW303.99 g/mol
LogP3.16
Rot. Bonds1

About 2-bromo-1,3-dichloro-5-methylsulfonylbenzene

2-bromo-1,3-dichloro-5-methylsulfonylbenzene (PubChem CID 53416560) has the molecular formula C7H5BrCl2O2S and a molecular weight of 303.99 g/mol. Its IUPAC name is 2-bromo-1,3-dichloro-5-methylsulfonylbenzene.

Molecular Properties

Compound Name2-bromo-1,3-dichloro-5-methylsulfonylbenzene
PubChem CID53416560
Molecular FormulaC7H5BrCl2O2S
Molecular Weight303.99 g/mol
Exact Mass301.86
IUPAC Name2-bromo-1,3-dichloro-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Cl)c(Br)c(Cl)c1
InChIInChI=1S/C7H5BrCl2O2S/c1-13(11,12)4-2-5(9)7(8)6(10)3-4/h2-3H,1H3
InChIKeyHNBGVBYFILFHIJ-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.99
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-1,3-dichloro-5-methylsulfonylbenzene
CID 53403733
2,6-dichloro-4-methylsulfonylpyridine
CID 146177504
3,4-dibromo-5-chlorobenzenesulfonamide
CID 171008956
2-chloro-5-methylsulfonylbenzene-1,3-diamine
CID 130155054
3-chloro-2-fluoro-5-methylsulfonylpyridine
CID 177006540
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356
1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
CID 170894899
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
[3,5-bis(methylsulfonyl)phenyl]azanium
CID 23549729
1-bromo-3-ethyl-5-methylsulfonylbenzene
CID 171366283
2-chloro-3-methyl-5-methylsulfonylaniline
CID 45156896
1-bromo-4-(4-bromo-3-chlorophenyl)sulfonyl-2-chlorobenzene
CID 2388443

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dichloro-5-methylsulfonylbenzene?
The IUPAC name of 2-bromo-1,3-dichloro-5-methylsulfonylbenzene (CID 53416560) is 2-bromo-1,3-dichloro-5-methylsulfonylbenzene.
What is the SMILES notation for 2-bromo-1,3-dichloro-5-methylsulfonylbenzene?
The canonical SMILES for 2-bromo-1,3-dichloro-5-methylsulfonylbenzene is CS(=O)(=O)c1cc(Cl)c(Br)c(Cl)c1.
What is the InChIKey of 2-bromo-1,3-dichloro-5-methylsulfonylbenzene?
The InChIKey is HNBGVBYFILFHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrCl2O2S/c1-13(11,12)4-2-5(9)7(8)6(10)3-4/h2-3H,1H3.
What are the key properties of 2-bromo-1,3-dichloro-5-methylsulfonylbenzene?
2-bromo-1,3-dichloro-5-methylsulfonylbenzene has a molecular weight of 303.99 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dichloro-5-methylsulfonylbenzene is sourced from PubChem (CID 53416560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).