5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride

C8H4ClF2NO5S — CID 172969737

IUPAC5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
SMILESO=Cc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H4ClF2NO5S/c9-18(16,17)7-2-4(8(10)11)1-6(12(14)15)5(7)3-13/h1-3,8H
InChIKeyMAHWSSIFIDIVJA-UHFFFAOYSA-N
MW299.64 g/mol
LogP2.27
Rot. Bonds4

About 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride

5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride (PubChem CID 172969737) has the molecular formula C8H4ClF2NO5S and a molecular weight of 299.64 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
PubChem CID172969737
Molecular FormulaC8H4ClF2NO5S
Molecular Weight299.64 g/mol
Exact Mass298.95
IUPAC Name5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
SMILESO=Cc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H4ClF2NO5S/c9-18(16,17)7-2-4(8(10)11)1-6(12(14)15)5(7)3-13/h1-3,8H
InChIKeyMAHWSSIFIDIVJA-UHFFFAOYSA-N
XLogP2.27
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969288
4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969519
5-(difluoromethyl)-2-methyl-3-nitrobenzaldehyde
CID 131287060
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carbaldehyde
CID 118999855
6-(difluoromethyl)-2-fluoro-5-nitropyridine-3-sulfonyl chloride
CID 118809611
2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
CID 171005098
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
5-(difluoromethyl)-3-nitropyridine-2-carbaldehyde
CID 130097976
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbaldehyde
CID 130088296
6-(difluoromethyl)-5-nitro-2-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 118820982

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride (CID 172969737) is 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride is O=Cc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is MAHWSSIFIDIVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO5S/c9-18(16,17)7-2-4(8(10)11)1-6(12(14)15)5(7)3-13/h1-3,8H.
What are the key properties of 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride?
5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 299.64 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).