1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene

C7H5BrClNO4S — CID 150941727

IUPAC1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Br)cc1Cl
InChIInChI=1S/C7H5BrClNO4S/c1-15(13,14)7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3
InChIKeyLIESLVIKTXQHMY-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.41
Rot. Bonds2

About 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene

1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene (PubChem CID 150941727) has the molecular formula C7H5BrClNO4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
PubChem CID150941727
Molecular FormulaC7H5BrClNO4S
Molecular Weight314.54 g/mol
Exact Mass312.88
IUPAC Name1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Br)cc1Cl
InChIInChI=1S/C7H5BrClNO4S/c1-15(13,14)7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3
InChIKeyLIESLVIKTXQHMY-UHFFFAOYSA-N
XLogP2.41
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
CID 118612647
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene (CID 150941727) is 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene is CS(=O)(=O)c1cc([N+](=O)[O-])c(Br)cc1Cl.
What is the InChIKey of 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene?
The InChIKey is LIESLVIKTXQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO4S/c1-15(13,14)7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3.
What are the key properties of 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene?
1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene has a molecular weight of 314.54 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-4-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 150941727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).