6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride

C6H2BrClF2N2O4S — CID 131314333

IUPAC6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)F)c(Br)nc1S(=O)(=O)Cl
InChIInChI=1S/C6H2BrClF2N2O4S/c7-4-2(5(9)10)1-3(12(13)14)6(11-4)17(8,15)16/h1,5H
InChIKeyYNDWYBFELYVVGI-UHFFFAOYSA-N
MW351.51 g/mol
LogP2.62
Rot. Bonds3

About 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride

6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride (PubChem CID 131314333) has the molecular formula C6H2BrClF2N2O4S and a molecular weight of 351.51 g/mol. Its IUPAC name is 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride.

Molecular Properties

Compound Name6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
PubChem CID131314333
Molecular FormulaC6H2BrClF2N2O4S
Molecular Weight351.51 g/mol
Exact Mass349.86
IUPAC Name6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)F)c(Br)nc1S(=O)(=O)Cl
InChIInChI=1S/C6H2BrClF2N2O4S/c7-4-2(5(9)10)1-3(12(13)14)6(11-4)17(8,15)16/h1,5H
InChIKeyYNDWYBFELYVVGI-UHFFFAOYSA-N
XLogP2.62
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131319660
2,6-dibromo-3-(difluoromethyl)-5-nitropyridine
CID 118990338
2-bromo-6-(chloromethyl)-3-(difluoromethyl)-5-nitropyridine
CID 119020031
3-bromo-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131491229
3-chloro-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131446537
6-bromo-4-(difluoromethyl)-5-nitropyridine-2-sulfonyl chloride
CID 131314338
6-(difluoromethyl)-5-methoxy-3-nitropyridine-2-sulfonyl chloride
CID 118843482
3-chloro-4-(difluoromethyl)-6-nitropyridine-2-sulfonyl chloride
CID 131446502
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
6-amino-4-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131269677
3-(difluoromethyl)-6-iodo-4-nitropyridine-2-sulfonyl chloride
CID 131348243
6-bromo-2-chloro-5-(difluoromethyl)pyridine-3-sulfonyl chloride
CID 130108459

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride?
The IUPAC name of 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride (CID 131314333) is 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride.
What is the SMILES notation for 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride?
The canonical SMILES for 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride is O=[N+]([O-])c1cc(C(F)F)c(Br)nc1S(=O)(=O)Cl.
What is the InChIKey of 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride?
The InChIKey is YNDWYBFELYVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClF2N2O4S/c7-4-2(5(9)10)1-3(12(13)14)6(11-4)17(8,15)16/h1,5H.
What are the key properties of 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride?
6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride has a molecular weight of 351.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride is sourced from PubChem (CID 131314333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).