4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride

C7H4ClF2NO4S — CID 131613440

IUPAC4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)cc(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H4ClF2NO4S/c1-3-5(16(8,14)15)2-4(9)6(10)7(3)11(12)13/h2H,1H3
InChIKeyMDEYBPQMOUZVBA-UHFFFAOYSA-N
MW271.63 g/mol
LogP2.11
Rot. Bonds2

About 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride

4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 131613440) has the molecular formula C7H4ClF2NO4S and a molecular weight of 271.63 g/mol. Its IUPAC name is 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID131613440
Molecular FormulaC7H4ClF2NO4S
Molecular Weight271.63 g/mol
Exact Mass270.95
IUPAC Name4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)cc(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H4ClF2NO4S/c1-3-5(16(8,14)15)2-4(9)6(10)7(3)11(12)13/h2H,1H3
InChIKeyMDEYBPQMOUZVBA-UHFFFAOYSA-N
XLogP2.11
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 52.11
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'}

Analyze 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride 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

1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
5-chloro-3-methyl-2-nitrobenzenesulfonyl chloride
CID 131471167
4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
2,3,4,5-tetrafluorobenzenesulfonyl chloride
CID 22326053
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969481
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
CID 12700929
5-fluoro-2,3-dimethylbenzenesulfonyl chloride
CID 130840588
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride (CID 131613440) is 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride is Cc1c(S(=O)(=O)Cl)cc(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is MDEYBPQMOUZVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF2NO4S/c1-3-5(16(8,14)15)2-4(9)6(10)7(3)11(12)13/h2H,1H3.
What are the key properties of 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride?
4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 271.63 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131613440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).