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

C8H4ClF2NO5S — CID 172969519

IUPAC4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
SMILESO=Cc1cc(C(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C8H4ClF2NO5S/c9-18(16,17)7-2-6(12(14)15)5(8(10)11)1-4(7)3-13/h1-3,8H
InChIKeyQOZGZYMAJWMXQK-UHFFFAOYSA-N
MW299.64 g/mol
LogP2.27
Rot. Bonds4

About 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride

4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride (PubChem CID 172969519) has the molecular formula C8H4ClF2NO5S and a molecular weight of 299.64 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
PubChem CID172969519
Molecular FormulaC8H4ClF2NO5S
Molecular Weight299.64 g/mol
Exact Mass298.95
IUPAC Name4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
SMILESO=Cc1cc(C(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C8H4ClF2NO5S/c9-18(16,17)7-2-6(12(14)15)5(8(10)11)1-4(7)3-13/h1-3,8H
InChIKeyQOZGZYMAJWMXQK-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

2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
5-(difluoromethyl)-2-formyl-3-nitrobenzenesulfonyl chloride
CID 172969737
3-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969288
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
6-(difluoromethyl)-2-fluoro-5-nitropyridine-3-sulfonyl chloride
CID 118809611
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
CID 118833910
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
6-(difluoromethyl)-5-nitro-2-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 118820982
6-bromo-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 131314333
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride (CID 172969519) is 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride is O=Cc1cc(C(F)F)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is QOZGZYMAJWMXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO5S/c9-18(16,17)7-2-6(12(14)15)5(8(10)11)1-4(7)3-13/h1-3,8H.
What are the key properties of 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride?
4-(difluoromethyl)-2-formyl-5-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 4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).