4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride

C8H3ClF2N2O4S — CID 118833910

IUPAC4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc(C(F)F)c(S(=O)(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H3ClF2N2O4S/c9-18(16,17)7-5(8(10)11)1-4(3-12)2-6(7)13(14)15/h1-2,8H
InChIKeyPSQNUBQCPSRATF-UHFFFAOYSA-N
MW296.64 g/mol
LogP2.33
Rot. Bonds3

About 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride

4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride (PubChem CID 118833910) has the molecular formula C8H3ClF2N2O4S and a molecular weight of 296.64 g/mol. Its IUPAC name is 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
PubChem CID118833910
Molecular FormulaC8H3ClF2N2O4S
Molecular Weight296.64 g/mol
Exact Mass295.95
IUPAC Name4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride
SMILESN#Cc1cc(C(F)F)c(S(=O)(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H3ClF2N2O4S/c9-18(16,17)7-5(8(10)11)1-4(3-12)2-6(7)13(14)15/h1-2,8H
InChIKeyPSQNUBQCPSRATF-UHFFFAOYSA-N
XLogP2.33
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.64
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
2-cyano-4-(difluoromethyl)-6-methylpyridine-3-sulfonyl chloride
CID 130078494
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
2-chloro-4-(difluoromethyl)-5-nitrobenzenesulfonyl chloride
CID 172969027
6-cyano-4-(difluoromethyl)-2-oxo-1H-pyridine-3-sulfonyl chloride
CID 130077018
4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969519
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
2-(difluoromethoxy)-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172968884
2-cyano-6-fluoro-3-nitrobenzenesulfonyl chloride
CID 131521575
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride (CID 118833910) is 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride is N#Cc1cc(C(F)F)c(S(=O)(=O)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride?
The InChIKey is PSQNUBQCPSRATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2N2O4S/c9-18(16,17)7-5(8(10)11)1-4(3-12)2-6(7)13(14)15/h1-2,8H.
What are the key properties of 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride?
4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride has a molecular weight of 296.64 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(difluoromethyl)-6-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 118833910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).